REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ee5_1_B DATA FIRST_RESID 126 DATA SEQUENCE SLPAcPEESP LLVGPMLIEF NMPVDLELVA KQNPNVKMGG RYAPRDcVSP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPVLQRQ QLDYGIYVIN QAGDTIFNRA DATA SEQUENCE KLLNVGFQEA LKDYDYTcFV FSDVDLIPMN DHNAYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLTINGFPN NYWGWGGEDD DIFNRLVFRG DATA SEQUENCE MSISRPNAVV GTTRHIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YQVLDVQRYP LYTQITVDIG TPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.594 174.600 -0.010 0.000 1.055 126 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 126 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 127 L N 5.010 126.225 121.223 -0.013 0.000 2.559 127 L HA 0.399 4.739 4.340 0.000 0.000 0.274 127 L C -1.880 174.984 176.870 -0.011 0.000 1.205 127 L CA -0.727 54.105 54.840 -0.013 0.000 0.907 127 L CB -0.255 41.794 42.059 -0.017 0.000 1.153 127 L HN 0.505 nan 8.230 nan 0.000 0.490 128 P HA 0.281 nan 4.420 nan 0.000 0.276 128 P C -1.266 176.029 177.300 -0.007 0.000 1.261 128 P CA -0.724 62.372 63.100 -0.006 0.000 0.800 128 P CB 0.816 32.515 31.700 -0.002 0.000 1.066 129 A N 0.563 123.378 122.820 -0.009 0.000 2.371 129 A HA 0.305 4.626 4.320 0.000 0.000 0.257 129 A C 0.537 178.120 177.584 -0.002 0.000 1.089 129 A CA -0.440 51.589 52.037 -0.013 0.000 0.794 129 A CB -0.410 18.579 19.000 -0.019 0.000 1.029 129 A HN 0.661 nan 8.150 nan 0.000 0.488 130 c N 2.584 121.185 118.600 0.002 0.000 2.656 130 c HA 0.414 4.984 4.570 0.000 0.000 0.391 130 c C -1.525 172.578 174.090 0.021 0.000 1.300 130 c CA -0.526 55.815 56.329 0.021 0.000 2.302 130 c CB -0.364 42.170 42.510 0.041 0.000 2.655 130 c HN 0.751 nan 8.230 nan 0.000 0.656 131 P HA 0.066 nan 4.420 nan 0.000 0.269 131 P C 0.494 177.820 177.300 0.043 0.000 1.215 131 P CA 0.208 63.327 63.100 0.031 0.000 0.780 131 P CB 0.441 32.160 31.700 0.032 0.000 0.898 132 E N 1.280 121.504 120.200 0.041 0.000 2.086 132 E HA -0.235 4.115 4.350 0.000 0.000 0.200 132 E C 0.425 177.073 176.600 0.081 0.000 1.012 132 E CA 1.296 57.731 56.400 0.057 0.000 0.812 132 E CB 0.178 29.908 29.700 0.050 0.000 0.743 132 E HN 0.616 nan 8.360 nan 0.000 0.453 133 E N 0.283 120.523 120.200 0.067 0.000 2.183 133 E HA 0.196 4.546 4.350 0.000 0.000 0.271 133 E C -1.323 175.303 176.600 0.044 0.000 0.919 133 E CA -0.585 55.853 56.400 0.064 0.000 0.781 133 E CB 1.644 31.388 29.700 0.073 0.000 1.140 133 E HN 0.080 nan 8.360 nan 0.000 0.402 134 S N 3.967 119.682 115.700 0.024 0.000 2.549 134 S HA 0.114 4.584 4.470 0.000 0.000 0.286 134 S C -1.478 173.117 174.600 -0.008 0.000 1.314 134 S CA -1.036 57.169 58.200 0.009 0.000 1.062 134 S CB 0.751 63.943 63.200 -0.013 0.000 0.865 134 S HN 0.526 nan 8.310 nan 0.000 0.498 135 P HA 0.118 nan 4.420 nan 0.000 0.255 135 P C 0.871 178.169 177.300 -0.004 0.000 1.248 135 P CA 0.320 63.425 63.100 0.009 0.000 0.807 135 P CB 0.089 31.800 31.700 0.018 0.000 1.150 136 L N -0.876 120.335 121.223 -0.019 0.000 2.509 136 L HA 0.115 4.456 4.340 0.000 0.000 0.222 136 L C 1.236 178.072 176.870 -0.056 0.000 1.123 136 L CA -0.054 54.769 54.840 -0.028 0.000 0.856 136 L CB -0.588 41.458 42.059 -0.022 0.000 0.985 136 L HN -0.114 nan 8.230 nan 0.000 0.456 137 L N 0.883 122.043 121.223 -0.104 0.000 2.525 137 L HA -0.028 4.313 4.340 0.000 0.000 0.278 137 L C 1.338 178.168 176.870 -0.065 0.000 1.218 137 L CA -0.136 54.600 54.840 -0.174 0.000 0.878 137 L CB 0.514 42.287 42.059 -0.477 0.000 1.127 137 L HN 0.016 nan 8.230 nan 0.000 0.492 138 V N -0.576 119.315 119.914 -0.038 0.000 3.643 138 V HA 0.498 4.618 4.120 0.000 0.000 0.280 138 V C 1.031 177.178 176.094 0.088 0.000 1.351 138 V CA 0.440 62.755 62.300 0.025 0.000 1.073 138 V CB -0.383 31.437 31.823 -0.005 0.000 0.863 138 V HN 1.153 nan 8.190 nan 0.000 0.436 139 G N 1.192 110.090 108.800 0.163 0.000 2.514 139 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 139 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 139 G C -2.516 172.442 174.900 0.097 0.000 1.150 139 G CA -0.132 45.128 45.100 0.268 0.000 0.959 139 G HN 0.573 nan 8.290 nan 0.000 0.556 140 P HA 0.374 nan 4.420 nan 0.000 0.261 140 P C 0.061 177.352 177.300 -0.014 0.000 1.183 140 P CA 0.911 64.011 63.100 0.000 0.000 0.761 140 P CB 0.265 31.954 31.700 -0.018 0.000 0.785 141 M N 2.355 121.935 119.600 -0.034 0.000 2.716 141 M HA 0.438 4.918 4.480 0.000 0.000 0.307 141 M C -0.374 175.889 176.300 -0.062 0.000 1.223 141 M CA -1.008 54.267 55.300 -0.042 0.000 0.871 141 M CB 1.566 34.136 32.600 -0.049 0.000 1.739 141 M HN 0.020 nan 8.290 nan 0.000 0.475 142 L N 2.821 124.016 121.223 -0.047 0.000 2.276 142 L HA 0.522 4.863 4.340 0.000 0.000 0.286 142 L C -0.931 175.880 176.870 -0.100 0.000 1.061 142 L CA -0.652 54.150 54.840 -0.063 0.000 0.807 142 L CB 0.473 42.518 42.059 -0.025 0.000 1.177 142 L HN 0.435 nan 8.230 nan 0.000 0.429 143 I N 3.568 123.993 120.570 -0.240 0.000 2.436 143 I HA 0.422 4.592 4.170 0.000 0.000 0.289 143 I C -0.152 175.605 176.117 -0.600 0.000 1.010 143 I CA -0.464 60.514 61.300 -0.536 0.000 1.098 143 I CB 1.803 39.383 38.000 -0.700 0.000 1.266 143 I HN 0.743 nan 8.210 nan 0.000 0.434 144 E N 4.954 124.804 120.200 -0.584 0.000 2.343 144 E HA 0.510 4.860 4.350 0.000 0.000 0.278 144 E C -1.638 174.560 176.600 -0.670 0.000 0.910 144 E CA -0.626 55.405 56.400 -0.615 0.000 0.757 144 E CB 1.793 31.375 29.700 -0.196 0.000 1.218 144 E HN 0.354 nan 8.360 nan 0.000 0.435 145 F N 1.899 121.709 119.950 -0.234 0.000 2.908 145 F HA 0.245 4.772 4.527 0.000 0.000 0.328 145 F C 0.977 176.654 175.800 -0.206 0.000 1.211 145 F CA -0.767 56.880 58.000 -0.588 0.000 1.291 145 F CB 0.367 38.916 39.000 -0.752 0.000 0.962 145 F HN 0.466 nan 8.300 nan 0.000 0.505 146 N N 0.736 119.479 118.700 0.072 0.000 2.205 146 N HA 0.050 4.790 4.740 0.000 0.000 0.201 146 N C 0.215 175.815 175.510 0.149 0.000 1.128 146 N CA 0.071 53.191 53.050 0.117 0.000 0.867 146 N CB 0.265 38.786 38.487 0.056 0.000 0.996 146 N HN 0.197 nan 8.380 nan 0.000 0.503 147 M N 0.071 119.790 119.600 0.199 0.000 2.705 147 M HA 0.695 5.175 4.480 0.000 0.000 0.311 147 M C -2.979 173.417 176.300 0.159 0.000 1.214 147 M CA -2.021 53.362 55.300 0.138 0.000 0.920 147 M CB 0.805 33.444 32.600 0.066 0.000 1.687 147 M HN -0.254 nan 8.290 nan 0.000 0.481 148 P HA 0.466 nan 4.420 nan 0.000 0.276 148 P C -1.152 176.066 177.300 -0.137 0.000 1.244 148 P CA -0.372 62.706 63.100 -0.036 0.000 0.801 148 P CB 1.349 33.029 31.700 -0.034 0.000 1.006 149 V N 1.855 121.635 119.914 -0.224 0.000 2.656 149 V HA 0.287 4.407 4.120 0.000 0.000 0.307 149 V C -0.431 175.553 176.094 -0.183 0.000 1.051 149 V CA -0.303 61.825 62.300 -0.286 0.000 0.893 149 V CB 1.843 33.424 31.823 -0.403 0.000 0.999 149 V HN 0.595 nan 8.190 nan 0.000 0.426 150 D N 3.632 123.948 120.400 -0.140 0.000 2.453 150 D HA 0.369 5.009 4.640 0.000 0.000 0.238 150 D C 0.857 177.133 176.300 -0.039 0.000 1.088 150 D CA -0.382 53.573 54.000 -0.075 0.000 0.854 150 D CB 1.622 42.388 40.800 -0.058 0.000 1.076 150 D HN 0.389 nan 8.370 nan 0.000 0.533 151 L N 2.591 123.804 121.223 -0.017 0.000 2.261 151 L HA -0.119 4.221 4.340 0.000 0.000 0.216 151 L C 1.895 178.784 176.870 0.032 0.000 1.114 151 L CA 0.966 55.824 54.840 0.029 0.000 0.777 151 L CB -0.049 42.041 42.059 0.051 0.000 0.910 151 L HN 0.495 nan 8.230 nan 0.000 0.440 152 E N -0.269 119.940 120.200 0.015 0.000 2.106 152 E HA -0.196 4.154 4.350 0.000 0.000 0.192 152 E C 2.190 178.797 176.600 0.013 0.000 0.984 152 E CA 0.632 57.041 56.400 0.014 0.000 0.806 152 E CB 0.081 29.785 29.700 0.008 0.000 0.750 152 E HN 0.268 nan 8.360 nan 0.000 0.458 153 L N 0.717 121.945 121.223 0.008 0.000 2.056 153 L HA -0.117 4.223 4.340 0.000 0.000 0.207 153 L C 2.325 179.218 176.870 0.037 0.000 1.078 153 L CA 1.244 56.091 54.840 0.012 0.000 0.749 153 L CB -0.660 41.396 42.059 -0.005 0.000 0.901 153 L HN 0.059 nan 8.230 nan 0.000 0.433 154 V N 0.106 120.054 119.914 0.058 0.000 2.407 154 V HA -0.256 3.864 4.120 0.000 0.000 0.248 154 V C 2.838 178.958 176.094 0.044 0.000 1.055 154 V CA 1.466 63.828 62.300 0.104 0.000 1.049 154 V CB -1.095 30.821 31.823 0.155 0.000 0.662 154 V HN 0.494 nan 8.190 nan 0.000 0.455 155 A N -0.293 122.541 122.820 0.024 0.000 1.902 155 A HA -0.220 4.100 4.320 0.000 0.000 0.217 155 A C 2.293 179.869 177.584 -0.012 0.000 1.181 155 A CA 1.822 53.853 52.037 -0.011 0.000 0.623 155 A CB -0.421 18.577 19.000 -0.003 0.000 0.818 155 A HN 0.532 nan 8.150 nan 0.000 0.443 156 K N -0.468 119.933 120.400 0.002 0.000 2.211 156 K HA -0.120 4.200 4.320 0.000 0.000 0.203 156 K C 1.881 178.481 176.600 0.000 0.000 1.050 156 K CA 1.373 57.660 56.287 0.001 0.000 0.945 156 K CB -0.107 32.396 32.500 0.005 0.000 0.732 156 K HN 0.627 nan 8.250 nan 0.000 0.451 157 Q N 0.007 119.811 119.800 0.007 0.000 2.425 157 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 157 Q C -0.004 175.982 176.000 -0.023 0.000 0.933 157 Q CA 0.355 56.159 55.803 0.001 0.000 0.939 157 Q CB 0.412 29.164 28.738 0.024 0.000 1.044 157 Q HN 0.202 nan 8.270 nan 0.000 0.513 158 N N 0.865 119.544 118.700 -0.034 0.000 2.723 158 N HA 0.113 4.854 4.740 0.000 0.000 0.290 158 N C -2.210 173.272 175.510 -0.046 0.000 1.882 158 N CA -0.833 52.181 53.050 -0.060 0.000 0.851 158 N CB 1.201 39.620 38.487 -0.113 0.000 1.234 158 N HN 0.094 nan 8.380 nan 0.000 0.491 159 P HA -0.112 nan 4.420 nan 0.000 0.219 159 P C 0.650 177.958 177.300 0.013 0.000 1.146 159 P CA 1.205 64.302 63.100 -0.006 0.000 0.808 159 P CB 0.455 32.155 31.700 0.001 0.000 0.779 160 N N -0.323 118.408 118.700 0.051 0.000 2.515 160 N HA 0.008 4.748 4.740 0.000 0.000 0.185 160 N C 0.382 175.993 175.510 0.169 0.000 1.109 160 N CA 0.262 53.389 53.050 0.127 0.000 0.903 160 N CB -0.146 38.499 38.487 0.263 0.000 0.969 160 N HN 0.104 nan 8.380 nan 0.000 0.450 161 V N 2.045 122.004 119.914 0.075 0.000 2.508 161 V HA 0.070 4.190 4.120 0.000 0.000 0.281 161 V C 0.556 176.630 176.094 -0.033 0.000 1.041 161 V CA -0.211 62.100 62.300 0.018 0.000 1.016 161 V CB 0.660 32.379 31.823 -0.172 0.000 0.984 161 V HN 0.018 nan 8.190 nan 0.000 0.478 162 K N 3.396 123.769 120.400 -0.044 0.000 2.090 162 K HA 0.516 4.836 4.320 0.000 0.000 0.249 162 K C 0.020 176.579 176.600 -0.070 0.000 0.995 162 K CA -0.938 55.310 56.287 -0.065 0.000 0.914 162 K CB 0.628 33.075 32.500 -0.088 0.000 1.057 162 K HN 0.579 nan 8.250 nan 0.000 0.462 163 M N 1.304 120.862 119.600 -0.071 0.000 2.226 163 M HA 0.023 4.504 4.480 0.000 0.000 0.352 163 M C 0.863 177.110 176.300 -0.088 0.000 1.226 163 M CA 1.784 57.038 55.300 -0.077 0.000 0.943 163 M CB -0.583 31.968 32.600 -0.081 0.000 1.805 163 M HN 0.825 nan 8.290 nan 0.000 0.465 164 G N 2.596 111.338 108.800 -0.097 0.000 2.176 164 G HA2 -0.087 3.873 3.960 0.000 0.000 0.253 164 G HA3 -0.087 3.873 3.960 0.000 0.000 0.253 164 G C 1.009 175.865 174.900 -0.074 0.000 0.979 164 G CA 0.425 45.454 45.100 -0.117 0.000 0.641 164 G HN 2.204 nan 8.290 nan 0.000 0.530 165 G N -0.849 107.951 108.800 -0.000 0.000 2.289 165 G HA2 -0.135 3.825 3.960 0.000 0.000 0.280 165 G HA3 -0.135 3.825 3.960 0.000 0.000 0.280 165 G C 0.113 175.046 174.900 0.055 0.000 1.089 165 G CA 0.807 45.987 45.100 0.133 0.000 0.939 165 G HN 0.865 nan 8.290 nan 0.000 0.499 166 R N -0.874 119.582 120.500 -0.074 0.000 2.589 166 R HA 0.757 5.097 4.340 0.000 0.000 0.293 166 R C -0.808 175.359 176.300 -0.221 0.000 0.963 166 R CA -0.823 55.165 56.100 -0.186 0.000 0.905 166 R CB 1.983 32.180 30.300 -0.172 0.000 1.144 166 R HN 0.502 nan 8.270 nan 0.000 0.459 167 Y N -0.388 119.580 120.300 -0.553 0.000 2.558 167 Y HA 0.568 5.119 4.550 0.000 0.000 0.333 167 Y C -1.914 173.814 175.900 -0.287 0.000 1.125 167 Y CA -0.627 57.218 58.100 -0.424 0.000 1.039 167 Y CB 2.130 40.310 38.460 -0.467 0.000 1.331 167 Y HN 0.770 nan 8.280 nan 0.000 0.456 168 A N 5.697 127.836 122.820 -1.135 0.000 2.566 168 A HA 0.684 5.004 4.320 0.000 0.000 0.297 168 A C -3.171 173.872 177.584 -0.901 0.000 1.059 168 A CA -1.682 49.965 52.037 -0.651 0.000 0.691 168 A CB 1.528 20.338 19.000 -0.316 0.000 1.282 168 A HN 0.422 nan 8.150 nan 0.000 0.401 169 P HA 0.055 nan 4.420 nan 0.000 0.266 169 P C 0.399 177.609 177.300 -0.151 0.000 1.195 169 P CA -0.005 63.015 63.100 -0.133 0.000 0.768 169 P CB 0.842 32.593 31.700 0.084 0.000 0.838 170 R N 2.587 123.031 120.500 -0.093 0.000 2.119 170 R HA -0.056 4.284 4.340 0.000 0.000 0.222 170 R C 0.713 176.994 176.300 -0.032 0.000 1.088 170 R CA 1.216 57.273 56.100 -0.071 0.000 0.984 170 R CB 0.018 30.295 30.300 -0.039 0.000 0.884 170 R HN 0.400 nan 8.270 nan 0.000 0.447 171 D N -0.232 120.166 120.400 -0.004 0.000 2.350 171 D HA 0.051 4.691 4.640 0.000 0.000 0.213 171 D C 0.479 176.780 176.300 0.002 0.000 1.031 171 D CA 0.421 54.422 54.000 0.002 0.000 0.861 171 D CB 0.470 41.279 40.800 0.015 0.000 0.926 171 D HN 0.309 nan 8.370 nan 0.000 0.520 172 c N -1.890 116.711 118.600 0.002 0.000 3.311 172 c HA 0.645 5.215 4.570 0.000 0.000 0.325 172 c C -0.540 173.549 174.090 -0.002 0.000 1.352 172 c CA -1.069 55.262 56.329 0.003 0.000 1.308 172 c CB 1.231 43.751 42.510 0.016 0.000 1.619 172 c HN -0.127 nan 8.230 nan 0.000 0.469 173 V N 2.346 122.256 119.914 -0.007 0.000 2.407 173 V HA 0.585 4.706 4.120 0.000 0.000 0.278 173 V C 0.582 176.669 176.094 -0.012 0.000 1.037 173 V CA 0.365 62.658 62.300 -0.012 0.000 0.900 173 V CB 1.469 33.281 31.823 -0.020 0.000 0.983 173 V HN 1.036 nan 8.190 nan 0.000 0.459 174 S N 6.272 121.972 115.700 0.000 0.000 2.525 174 S HA 0.459 4.929 4.470 0.000 0.000 0.278 174 S C -1.045 173.503 174.600 -0.088 0.000 1.234 174 S CA -1.228 56.965 58.200 -0.012 0.000 1.058 174 S CB 1.405 64.656 63.200 0.084 0.000 0.983 174 S HN 0.718 nan 8.310 nan 0.000 0.495 175 P HA 0.099 nan 4.420 nan 0.000 0.251 175 P C -0.541 176.561 177.300 -0.329 0.000 1.223 175 P CA 0.241 63.161 63.100 -0.299 0.000 0.796 175 P CB -0.003 31.470 31.700 -0.379 0.000 1.068 176 H N 1.545 120.641 119.070 0.044 0.000 2.761 176 H HA 0.313 4.869 4.556 0.000 0.000 0.284 176 H C 0.157 175.558 175.328 0.121 0.000 1.105 176 H CA -0.185 55.899 56.048 0.061 0.000 1.352 176 H CB 0.576 30.371 29.762 0.056 0.000 1.423 176 H HN 0.084 nan 8.280 nan 0.000 0.464 177 K N 3.395 123.915 120.400 0.201 0.000 2.354 177 K HA 0.348 4.669 4.320 0.000 0.000 0.257 177 K C -0.643 176.130 176.600 0.288 0.000 1.062 177 K CA -0.466 55.978 56.287 0.262 0.000 0.971 177 K CB 1.361 33.943 32.500 0.136 0.000 1.305 177 K HN 0.204 nan 8.250 nan 0.000 0.449 178 V N 1.949 122.069 119.914 0.343 0.000 2.417 178 V HA 0.502 4.622 4.120 0.000 0.000 0.291 178 V C -0.093 175.950 176.094 -0.084 0.000 1.024 178 V CA -1.058 61.311 62.300 0.115 0.000 0.861 178 V CB 1.470 33.380 31.823 0.145 0.000 0.985 178 V HN 0.735 nan 8.190 nan 0.000 0.436 179 A N 6.248 128.667 122.820 -0.669 0.000 2.271 179 A HA 0.825 5.145 4.320 0.000 0.000 0.317 179 A C -0.482 176.917 177.584 -0.308 0.000 1.245 179 A CA -0.483 51.062 52.037 -0.820 0.000 0.857 179 A CB 0.350 18.496 19.000 -1.424 0.000 1.175 179 A HN 0.807 nan 8.150 nan 0.000 0.512 180 I N 4.329 124.901 120.570 0.004 0.000 2.312 180 I HA 0.254 4.424 4.170 0.000 0.000 0.290 180 I C -0.647 175.518 176.117 0.081 0.000 1.008 180 I CA -0.444 60.900 61.300 0.074 0.000 1.226 180 I CB 0.994 39.149 38.000 0.259 0.000 1.371 180 I HN 0.404 nan 8.210 nan 0.000 0.468 181 I N 7.674 128.244 120.570 0.000 0.000 2.336 181 I HA 0.432 4.602 4.170 0.000 0.000 0.292 181 I C 0.007 176.170 176.117 0.077 0.000 0.991 181 I CA -0.504 60.838 61.300 0.070 0.000 1.227 181 I CB 1.315 39.381 38.000 0.112 0.000 1.366 181 I HN 0.436 nan 8.210 nan 0.000 0.466 182 I N 8.181 128.757 120.570 0.010 0.000 2.389 182 I HA 0.312 4.483 4.170 0.000 0.000 0.288 182 I C -2.281 173.899 176.117 0.105 0.000 0.999 182 I CA -1.891 59.387 61.300 -0.037 0.000 1.129 182 I CB 2.410 40.221 38.000 -0.316 0.000 1.288 182 I HN 0.280 nan 8.210 nan 0.000 0.444 183 P HA 0.251 nan 4.420 nan 0.000 0.276 183 P C -1.142 176.428 177.300 0.450 0.000 1.230 183 P CA 0.009 63.271 63.100 0.271 0.000 0.776 183 P CB 1.038 32.889 31.700 0.251 0.000 0.888 184 F N 2.533 122.661 119.950 0.296 0.000 2.665 184 F HA 0.610 5.137 4.527 0.000 0.000 0.308 184 F C -1.114 174.878 175.800 0.320 0.000 1.112 184 F CA -0.757 57.390 58.000 0.245 0.000 0.972 184 F CB 2.192 41.234 39.000 0.070 0.000 1.295 184 F HN 0.323 nan 8.300 nan 0.000 0.440 185 R N 4.392 124.683 120.500 -0.349 0.000 2.868 185 R HA 0.250 4.590 4.340 0.000 0.000 0.262 185 R C -1.221 174.669 176.300 -0.684 0.000 1.163 185 R CA -0.354 55.572 56.100 -0.289 0.000 1.105 185 R CB 0.809 31.183 30.300 0.122 0.000 1.270 185 R HN 0.939 nan 8.270 nan 0.000 0.437 186 N N 2.497 120.844 118.700 -0.588 0.000 2.725 186 N HA -0.183 4.557 4.740 0.000 0.000 0.251 186 N C -0.577 174.577 175.510 -0.592 0.000 1.031 186 N CA 0.595 53.384 53.050 -0.436 0.000 0.720 186 N CB -0.173 38.161 38.487 -0.256 0.000 0.930 186 N HN 0.513 nan 8.380 nan 0.000 0.543 187 R N 0.459 120.403 120.500 -0.927 0.000 2.734 187 R HA 0.111 4.452 4.340 0.000 0.000 0.395 187 R C 1.004 177.224 176.300 -0.132 0.000 1.096 187 R CA -0.225 55.497 56.100 -0.630 0.000 1.071 187 R CB 0.638 30.548 30.300 -0.650 0.000 1.348 187 R HN 0.311 nan 8.270 nan 0.000 0.600 188 Q N 1.427 121.240 119.800 0.021 0.000 2.096 188 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 188 Q C 1.727 177.749 176.000 0.036 0.000 0.982 188 Q CA 1.950 57.850 55.803 0.161 0.000 0.850 188 Q CB 0.168 28.969 28.738 0.104 0.000 0.901 188 Q HN 0.456 nan 8.270 nan 0.000 0.422 189 E N -1.424 118.746 120.200 -0.050 0.000 2.110 189 E HA -0.227 4.123 4.350 0.000 0.000 0.193 189 E C 1.717 178.370 176.600 0.089 0.000 0.988 189 E CA 1.118 57.489 56.400 -0.049 0.000 0.804 189 E CB -0.118 29.557 29.700 -0.041 0.000 0.745 189 E HN 0.680 nan 8.360 nan 0.000 0.458 190 H N -0.424 118.675 119.070 0.050 0.000 2.326 190 H HA -0.115 4.441 4.556 0.000 0.000 0.301 190 H C 2.276 177.712 175.328 0.180 0.000 1.081 190 H CA 0.850 56.971 56.048 0.121 0.000 1.334 190 H CB 0.100 29.861 29.762 -0.002 0.000 1.385 190 H HN 0.164 nan 8.280 nan 0.000 0.504 191 L N 1.781 123.167 121.223 0.271 0.000 2.127 191 L HA -0.173 4.167 4.340 0.000 0.000 0.211 191 L C 1.843 178.805 176.870 0.153 0.000 1.089 191 L CA 1.652 56.592 54.840 0.166 0.000 0.757 191 L CB -0.264 41.790 42.059 -0.008 0.000 0.899 191 L HN 0.056 nan 8.230 nan 0.000 0.434 192 K N -1.585 118.854 120.400 0.065 0.000 2.097 192 K HA -0.168 4.152 4.320 0.000 0.000 0.205 192 K C 2.080 178.741 176.600 0.101 0.000 1.050 192 K CA 1.820 58.109 56.287 0.004 0.000 0.938 192 K CB -0.347 32.062 32.500 -0.151 0.000 0.718 192 K HN 0.401 nan 8.250 nan 0.000 0.442 193 Y N -0.874 119.584 120.300 0.263 0.000 2.200 193 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 193 Y C 2.348 178.533 175.900 0.476 0.000 1.137 193 Y CA 0.671 59.006 58.100 0.391 0.000 1.163 193 Y CB -0.181 38.540 38.460 0.434 0.000 0.988 193 Y HN 0.210 nan 8.280 nan 0.000 0.518 194 W N 0.838 122.350 121.300 0.354 0.000 2.335 194 W HA -0.244 4.416 4.660 0.000 0.000 0.311 194 W C 1.824 178.442 176.519 0.164 0.000 1.213 194 W CA 1.886 59.372 57.345 0.234 0.000 1.274 194 W CB -0.419 29.112 29.460 0.119 0.000 1.148 194 W HN -0.039 nan 8.180 nan 0.000 0.498 195 L N -0.891 120.645 121.223 0.522 0.000 2.017 195 L HA -0.267 4.073 4.340 0.000 0.000 0.208 195 L C 2.424 179.442 176.870 0.246 0.000 1.073 195 L CA 1.674 56.754 54.840 0.399 0.000 0.745 195 L CB -1.475 40.824 42.059 0.400 0.000 0.894 195 L HN 0.071 nan 8.230 nan 0.000 0.432 196 Y N -0.165 120.181 120.300 0.077 0.000 2.151 196 Y HA -0.333 4.218 4.550 0.000 0.000 0.284 196 Y C 2.327 178.099 175.900 -0.214 0.000 1.166 196 Y CA 1.607 59.652 58.100 -0.093 0.000 1.163 196 Y CB -0.492 37.848 38.460 -0.201 0.000 0.974 196 Y HN 0.070 nan 8.280 nan 0.000 0.511 197 Y N -1.729 118.521 120.300 -0.084 0.000 2.269 197 Y HA -0.131 4.419 4.550 0.000 0.000 0.294 197 Y C 2.307 177.954 175.900 -0.422 0.000 1.120 197 Y CA 0.472 58.396 58.100 -0.293 0.000 1.159 197 Y CB -0.147 38.229 38.460 -0.141 0.000 1.024 197 Y HN 0.058 nan 8.280 nan 0.000 0.532 198 L N -0.663 120.292 121.223 -0.447 0.000 2.131 198 L HA -0.187 4.154 4.340 0.000 0.000 0.206 198 L C 2.222 178.763 176.870 -0.549 0.000 1.087 198 L CA 1.682 56.069 54.840 -0.755 0.000 0.767 198 L CB -1.333 39.800 42.059 -1.545 0.000 0.917 198 L HN 0.391 nan 8.230 nan 0.000 0.441 199 H N 0.126 119.015 119.070 -0.302 0.000 2.319 199 H HA -0.111 4.445 4.556 0.000 0.000 0.299 199 H C -0.330 174.863 175.328 -0.226 0.000 1.092 199 H CA 1.771 57.721 56.048 -0.164 0.000 1.302 199 H CB -1.312 28.441 29.762 -0.017 0.000 1.373 199 H HN 0.243 nan 8.280 nan 0.000 0.497 200 P HA -0.109 nan 4.420 nan 0.000 0.217 200 P C 2.012 179.183 177.300 -0.215 0.000 1.150 200 P CA 0.806 63.800 63.100 -0.176 0.000 0.832 200 P CB 0.097 31.673 31.700 -0.206 0.000 0.787 201 V N -0.513 119.237 119.914 -0.273 0.000 2.307 201 V HA -0.216 3.904 4.120 0.000 0.000 0.245 201 V C 2.396 178.288 176.094 -0.335 0.000 1.045 201 V CA 1.670 63.788 62.300 -0.304 0.000 1.024 201 V CB -1.257 30.333 31.823 -0.389 0.000 0.651 201 V HN 0.053 nan 8.190 nan 0.000 0.449 202 L N -0.569 120.380 121.223 -0.457 0.000 2.083 202 L HA -0.240 4.100 4.340 0.000 0.000 0.209 202 L C 2.618 179.318 176.870 -0.283 0.000 1.083 202 L CA 1.593 56.108 54.840 -0.542 0.000 0.752 202 L CB -0.635 40.728 42.059 -1.160 0.000 0.899 202 L HN 0.372 nan 8.230 nan 0.000 0.433 203 Q N -0.404 119.247 119.800 -0.248 0.000 2.119 203 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 203 Q C 2.345 178.264 176.000 -0.136 0.000 0.972 203 Q CA 1.031 56.642 55.803 -0.320 0.000 0.847 203 Q CB -0.040 28.347 28.738 -0.585 0.000 0.903 203 Q HN 0.405 nan 8.270 nan 0.000 0.433 204 R N 0.556 120.972 120.500 -0.141 0.000 2.148 204 R HA -0.106 4.234 4.340 0.000 0.000 0.227 204 R C 1.695 177.958 176.300 -0.061 0.000 1.103 204 R CA 0.931 56.976 56.100 -0.091 0.000 0.983 204 R CB 0.010 30.241 30.300 -0.115 0.000 0.874 204 R HN 0.395 nan 8.270 nan 0.000 0.451 205 Q N 0.462 120.219 119.800 -0.071 0.000 2.444 205 Q HA -0.025 4.316 4.340 0.000 0.000 0.206 205 Q C -0.281 175.759 176.000 0.067 0.000 0.948 205 Q CA 0.066 55.850 55.803 -0.031 0.000 0.946 205 Q CB 0.360 29.059 28.738 -0.066 0.000 1.027 205 Q HN 0.257 nan 8.270 nan 0.000 0.513 206 Q N 0.274 120.146 119.800 0.120 0.000 2.451 206 Q HA -0.196 4.145 4.340 0.000 0.000 0.305 206 Q C -0.929 175.238 176.000 0.278 0.000 1.345 206 Q CA 0.324 56.258 55.803 0.219 0.000 0.854 206 Q CB -1.878 26.951 28.738 0.152 0.000 1.162 206 Q HN 0.413 nan 8.270 nan 0.000 0.440 207 L N -0.135 121.298 121.223 0.349 0.000 2.360 207 L HA 0.460 4.800 4.340 0.000 0.000 0.271 207 L C 0.490 177.664 176.870 0.507 0.000 1.057 207 L CA -0.832 54.248 54.840 0.401 0.000 0.803 207 L CB 0.822 43.082 42.059 0.335 0.000 1.207 207 L HN -0.024 nan 8.230 nan 0.000 0.445 208 D N 1.634 122.258 120.400 0.373 0.000 2.485 208 D HA 0.273 4.913 4.640 0.000 0.000 0.221 208 D C -1.098 175.418 176.300 0.359 0.000 1.112 208 D CA -0.125 54.020 54.000 0.243 0.000 0.911 208 D CB 0.161 41.068 40.800 0.179 0.000 1.019 208 D HN 0.331 nan 8.370 nan 0.000 0.516 209 Y N 0.573 121.024 120.300 0.251 0.000 2.634 209 Y HA 0.866 5.416 4.550 0.000 0.000 0.340 209 Y C -0.332 175.740 175.900 0.287 0.000 1.058 209 Y CA -1.398 56.874 58.100 0.286 0.000 1.081 209 Y CB 1.366 39.958 38.460 0.220 0.000 1.295 209 Y HN 0.194 nan 8.280 nan 0.000 0.487 210 G N 1.726 110.777 108.800 0.419 0.000 2.682 210 G HA2 0.601 4.561 3.960 0.000 0.000 0.300 210 G HA3 0.601 4.561 3.960 0.000 0.000 0.300 210 G C -2.020 173.049 174.900 0.281 0.000 1.391 210 G CA -0.921 44.345 45.100 0.277 0.000 0.990 210 G HN 0.529 nan 8.290 nan 0.000 0.501 211 I N 1.353 121.982 120.570 0.098 0.000 2.336 211 I HA 0.393 4.564 4.170 0.000 0.000 0.292 211 I C -1.098 174.888 176.117 -0.217 0.000 0.991 211 I CA -1.314 60.050 61.300 0.105 0.000 1.227 211 I CB 0.959 39.107 38.000 0.246 0.000 1.366 211 I HN 0.365 nan 8.210 nan 0.000 0.466 212 Y N 4.862 125.182 120.300 0.034 0.000 2.326 212 Y HA 0.415 4.965 4.550 0.000 0.000 0.329 212 Y C 0.022 175.902 175.900 -0.033 0.000 0.973 212 Y CA -0.896 57.221 58.100 0.028 0.000 1.162 212 Y CB 1.913 40.376 38.460 0.006 0.000 1.147 212 Y HN 0.181 nan 8.280 nan 0.000 0.456 213 V N 5.720 125.675 119.914 0.069 0.000 2.348 213 V HA 0.287 4.407 4.120 0.000 0.000 0.270 213 V C -0.163 175.954 176.094 0.039 0.000 1.037 213 V CA -0.583 61.672 62.300 -0.074 0.000 0.872 213 V CB 0.673 32.312 31.823 -0.305 0.000 1.002 213 V HN 0.490 nan 8.190 nan 0.000 0.464 214 I N 4.606 125.228 120.570 0.086 0.000 2.287 214 I HA 0.281 4.451 4.170 0.000 0.000 0.290 214 I C 0.254 176.481 176.117 0.184 0.000 1.069 214 I CA -0.343 61.025 61.300 0.113 0.000 1.237 214 I CB 0.515 38.564 38.000 0.082 0.000 1.418 214 I HN 0.570 nan 8.210 nan 0.000 0.481 215 N N 5.630 124.450 118.700 0.199 0.000 2.408 215 N HA 0.071 4.811 4.740 0.000 0.000 0.257 215 N C -0.191 175.470 175.510 0.251 0.000 1.064 215 N CA -0.193 53.057 53.050 0.334 0.000 0.952 215 N CB 0.897 39.560 38.487 0.292 0.000 1.093 215 N HN 0.534 nan 8.380 nan 0.000 0.490 216 Q N 3.039 123.007 119.800 0.280 0.000 2.293 216 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 216 Q C -0.614 175.507 176.000 0.201 0.000 1.002 216 Q CA -0.718 55.204 55.803 0.198 0.000 0.910 216 Q CB 0.545 29.399 28.738 0.194 0.000 1.185 216 Q HN 0.723 nan 8.270 nan 0.000 0.401 217 A N 3.588 126.506 122.820 0.163 0.000 2.351 217 A HA 0.718 5.038 4.320 0.000 0.000 0.257 217 A C 0.560 178.226 177.584 0.137 0.000 1.087 217 A CA 0.502 52.627 52.037 0.146 0.000 0.798 217 A CB 0.137 19.215 19.000 0.129 0.000 1.033 217 A HN 1.224 nan 8.150 nan 0.000 0.488 218 G N 0.321 109.191 108.800 0.116 0.000 2.760 218 G HA2 -0.085 3.875 3.960 0.000 0.000 0.246 218 G HA3 -0.085 3.875 3.960 0.000 0.000 0.246 218 G C -0.355 174.608 174.900 0.104 0.000 1.359 218 G CA 0.106 45.266 45.100 0.101 0.000 0.861 218 G HN 0.765 nan 8.290 nan 0.000 0.541 219 D N 0.387 120.839 120.400 0.086 0.000 2.535 219 D HA 0.223 4.863 4.640 0.000 0.000 0.229 219 D C 1.463 177.813 176.300 0.083 0.000 1.238 219 D CA 0.893 54.940 54.000 0.079 0.000 0.824 219 D CB 0.505 41.337 40.800 0.053 0.000 1.045 219 D HN 0.799 nan 8.370 nan 0.000 0.500 220 T N -1.689 112.923 114.554 0.096 0.000 2.849 220 T HA 0.383 4.734 4.350 0.000 0.000 0.276 220 T C 0.785 175.579 174.700 0.156 0.000 0.971 220 T CA -0.734 61.417 62.100 0.086 0.000 0.949 220 T CB 1.553 70.444 68.868 0.038 0.000 1.093 220 T HN -0.023 nan 8.240 nan 0.000 0.545 221 I N 1.200 121.862 120.570 0.153 0.000 2.826 221 I HA 0.102 4.272 4.170 0.000 0.000 0.295 221 I C 0.006 176.380 176.117 0.429 0.000 1.213 221 I CA -0.258 61.201 61.300 0.264 0.000 1.436 221 I CB -0.002 38.135 38.000 0.228 0.000 1.348 221 I HN 0.555 nan 8.210 nan 0.000 0.570 222 F N 8.289 128.379 119.950 0.234 0.000 2.563 222 F HA 0.125 4.652 4.527 0.000 0.000 0.363 222 F C 0.534 176.467 175.800 0.223 0.000 1.123 222 F CA 0.207 58.330 58.000 0.205 0.000 1.307 222 F CB 0.227 39.311 39.000 0.140 0.000 1.115 222 F HN 0.495 nan 8.300 nan 0.000 0.592 223 N N 5.292 123.780 118.700 -0.353 0.000 2.690 223 N HA 0.130 4.871 4.740 0.000 0.000 0.255 223 N C 0.839 175.994 175.510 -0.592 0.000 1.195 223 N CA -0.327 52.478 53.050 -0.407 0.000 0.790 223 N CB 0.435 38.544 38.487 -0.629 0.000 1.216 223 N HN 0.860 nan 8.380 nan 0.000 0.528 224 R N 2.173 122.411 120.500 -0.437 0.000 2.094 224 R HA -0.164 4.176 4.340 0.000 0.000 0.239 224 R C 1.558 177.744 176.300 -0.190 0.000 1.137 224 R CA 2.304 58.240 56.100 -0.272 0.000 0.943 224 R CB -0.108 30.226 30.300 0.057 0.000 0.850 224 R HN 0.457 nan 8.270 nan 0.000 0.433 225 A N 0.952 123.659 122.820 -0.189 0.000 1.902 225 A HA -0.205 4.115 4.320 0.000 0.000 0.217 225 A C 2.132 179.679 177.584 -0.063 0.000 1.181 225 A CA 1.737 53.700 52.037 -0.124 0.000 0.623 225 A CB -0.511 18.367 19.000 -0.202 0.000 0.818 225 A HN 0.451 nan 8.150 nan 0.000 0.443 226 K N -0.345 119.946 120.400 -0.181 0.000 2.097 226 K HA -0.045 4.275 4.320 0.000 0.000 0.206 226 K C 1.813 178.331 176.600 -0.137 0.000 1.049 226 K CA 1.236 57.425 56.287 -0.163 0.000 0.933 226 K CB -0.304 32.035 32.500 -0.269 0.000 0.717 226 K HN 0.494 nan 8.250 nan 0.000 0.442 227 L N 0.868 121.986 121.223 -0.174 0.000 2.083 227 L HA -0.185 4.155 4.340 0.000 0.000 0.209 227 L C 2.241 179.103 176.870 -0.015 0.000 1.083 227 L CA 0.903 55.668 54.840 -0.125 0.000 0.752 227 L CB -0.390 41.577 42.059 -0.154 0.000 0.899 227 L HN 0.210 nan 8.230 nan 0.000 0.433 228 L N -0.495 120.766 121.223 0.063 0.000 2.083 228 L HA -0.194 4.147 4.340 0.000 0.000 0.209 228 L C 2.346 179.303 176.870 0.145 0.000 1.083 228 L CA 0.903 55.874 54.840 0.218 0.000 0.752 228 L CB -0.705 41.534 42.059 0.299 0.000 0.899 228 L HN 0.346 nan 8.230 nan 0.000 0.433 229 N N -0.007 118.724 118.700 0.052 0.000 2.120 229 N HA -0.144 4.596 4.740 0.000 0.000 0.188 229 N C 1.925 177.437 175.510 0.004 0.000 1.024 229 N CA 1.143 54.209 53.050 0.026 0.000 0.852 229 N CB -0.444 38.054 38.487 0.018 0.000 1.003 229 N HN 0.080 nan 8.380 nan 0.000 0.424 230 V N 0.805 120.637 119.914 -0.137 0.000 2.287 230 V HA -0.187 3.933 4.120 0.000 0.000 0.248 230 V C 2.410 178.420 176.094 -0.139 0.000 1.053 230 V CA 2.110 64.206 62.300 -0.340 0.000 1.027 230 V CB -1.241 30.259 31.823 -0.539 0.000 0.646 230 V HN 0.364 nan 8.190 nan 0.000 0.447 231 G N -0.972 107.803 108.800 -0.043 0.000 2.440 231 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 231 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 231 G C 1.563 176.411 174.900 -0.086 0.000 1.154 231 G CA 1.110 46.198 45.100 -0.020 0.000 0.767 231 G HN 0.518 nan 8.290 nan 0.000 0.552 232 F N 1.112 120.913 119.950 -0.248 0.000 2.075 232 F HA -0.103 4.424 4.527 0.000 0.000 0.297 232 F C 2.806 178.399 175.800 -0.346 0.000 1.113 232 F CA 2.294 59.957 58.000 -0.562 0.000 1.218 232 F CB -0.317 38.024 39.000 -1.098 0.000 0.984 232 F HN 0.271 nan 8.300 nan 0.000 0.472 233 Q N 0.023 119.804 119.800 -0.033 0.000 2.084 233 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 233 Q C 2.097 178.064 176.000 -0.054 0.000 0.978 233 Q CA 1.838 57.634 55.803 -0.012 0.000 0.844 233 Q CB -0.148 28.724 28.738 0.224 0.000 0.898 233 Q HN 0.403 nan 8.270 nan 0.000 0.426 234 E N 0.126 120.309 120.200 -0.029 0.000 2.107 234 E HA -0.128 4.222 4.350 0.000 0.000 0.191 234 E C 1.885 178.434 176.600 -0.086 0.000 0.982 234 E CA 1.041 57.442 56.400 0.001 0.000 0.809 234 E CB -0.292 29.435 29.700 0.045 0.000 0.756 234 E HN 0.485 nan 8.360 nan 0.000 0.459 235 A N 1.266 123.907 122.820 -0.299 0.000 1.933 235 A HA -0.120 4.200 4.320 0.000 0.000 0.218 235 A C 2.340 179.923 177.584 -0.002 0.000 1.175 235 A CA 0.918 52.653 52.037 -0.503 0.000 0.628 235 A CB -0.701 17.720 19.000 -0.965 0.000 0.814 235 A HN 0.186 nan 8.150 nan 0.000 0.444 236 L N -0.802 120.393 121.223 -0.045 0.000 2.265 236 L HA -0.183 4.158 4.340 0.000 0.000 0.215 236 L C 2.219 179.107 176.870 0.030 0.000 1.117 236 L CA 1.360 56.206 54.840 0.010 0.000 0.782 236 L CB -0.295 41.660 42.059 -0.175 0.000 0.914 236 L HN 0.374 nan 8.230 nan 0.000 0.441 237 K N -0.589 119.834 120.400 0.037 0.000 2.439 237 K HA -0.101 4.219 4.320 0.000 0.000 0.197 237 K C 1.088 177.743 176.600 0.092 0.000 1.041 237 K CA 0.685 57.006 56.287 0.057 0.000 0.970 237 K CB 0.050 32.589 32.500 0.065 0.000 0.773 237 K HN 0.228 nan 8.250 nan 0.000 0.479 238 D N -1.036 119.457 120.400 0.155 0.000 2.262 238 D HA 0.020 4.660 4.640 0.000 0.000 0.212 238 D C -0.369 176.039 176.300 0.179 0.000 0.964 238 D CA 0.912 55.031 54.000 0.199 0.000 0.875 238 D CB 0.348 41.370 40.800 0.369 0.000 0.996 238 D HN -0.000 nan 8.370 nan 0.000 0.497 239 Y N -0.122 120.109 120.300 -0.116 0.000 2.677 239 Y HA 0.179 4.729 4.550 0.000 0.000 0.334 239 Y C -1.482 174.197 175.900 -0.368 0.000 1.196 239 Y CA -1.179 56.715 58.100 -0.342 0.000 1.059 239 Y CB 1.334 39.391 38.460 -0.673 0.000 1.315 239 Y HN -0.324 nan 8.280 nan 0.000 0.455 240 D N 3.691 123.612 120.400 -0.798 0.000 2.688 240 D HA 0.092 4.733 4.640 0.000 0.000 0.228 240 D C -0.793 175.213 176.300 -0.491 0.000 1.116 240 D CA 0.493 54.179 54.000 -0.522 0.000 1.023 240 D CB -0.634 39.902 40.800 -0.439 0.000 1.100 240 D HN 0.350 nan 8.370 nan 0.000 0.487 241 Y N 0.384 120.569 120.300 -0.192 0.000 2.497 241 Y HA -0.024 4.526 4.550 0.000 0.000 0.334 241 Y C 2.186 177.972 175.900 -0.190 0.000 1.199 241 Y CA 0.121 58.094 58.100 -0.212 0.000 1.425 241 Y CB 0.758 38.961 38.460 -0.429 0.000 1.291 241 Y HN 0.065 nan 8.280 nan 0.000 0.562 242 T N -2.301 112.253 114.554 0.001 0.000 3.091 242 T HA 0.226 4.576 4.350 0.000 0.000 0.277 242 T C -0.279 174.478 174.700 0.095 0.000 0.996 242 T CA -0.319 61.830 62.100 0.082 0.000 0.897 242 T CB -0.348 68.559 68.868 0.065 0.000 1.109 242 T HN 0.567 nan 8.240 nan 0.000 0.534 243 c N 1.145 119.662 118.600 -0.138 0.000 2.686 243 c HA 0.813 5.383 4.570 0.000 0.000 0.318 243 c C -2.092 171.681 174.090 -0.528 0.000 1.160 243 c CA -1.209 55.075 56.329 -0.075 0.000 1.396 243 c CB 0.166 42.696 42.510 0.033 0.000 1.924 243 c HN 0.472 nan 8.230 nan 0.000 0.471 244 F N 4.650 124.580 119.950 -0.035 0.000 2.507 244 F HA 0.570 5.097 4.527 0.000 0.000 0.328 244 F C 0.101 175.638 175.800 -0.440 0.000 1.136 244 F CA -0.693 57.108 58.000 -0.331 0.000 0.930 244 F CB 1.955 40.673 39.000 -0.470 0.000 1.166 244 F HN 0.336 nan 8.300 nan 0.000 0.436 245 V N 4.438 124.162 119.914 -0.317 0.000 2.394 245 V HA 0.347 4.467 4.120 0.000 0.000 0.282 245 V C -0.623 175.285 176.094 -0.310 0.000 1.031 245 V CA -0.747 61.440 62.300 -0.189 0.000 0.881 245 V CB 1.086 32.897 31.823 -0.020 0.000 0.982 245 V HN 0.465 nan 8.190 nan 0.000 0.451 246 F N 3.268 123.314 119.950 0.160 0.000 2.361 246 F HA 0.566 5.093 4.527 0.000 0.000 0.364 246 F C 0.526 176.383 175.800 0.095 0.000 1.117 246 F CA -0.162 57.932 58.000 0.156 0.000 1.071 246 F CB 1.786 40.919 39.000 0.221 0.000 1.188 246 F HN 0.417 nan 8.300 nan 0.000 0.464 247 S N 2.719 118.564 115.700 0.241 0.000 2.532 247 S HA 0.383 4.853 4.470 0.000 0.000 0.299 247 S C -0.716 173.985 174.600 0.169 0.000 1.105 247 S CA -0.946 57.395 58.200 0.236 0.000 1.018 247 S CB 0.668 64.124 63.200 0.426 0.000 1.021 247 S HN 0.480 nan 8.310 nan 0.000 0.483 248 D N 2.495 123.007 120.400 0.187 0.000 2.368 248 D HA 0.021 4.662 4.640 0.000 0.000 0.240 248 D C 1.304 177.675 176.300 0.119 0.000 1.169 248 D CA -0.123 53.974 54.000 0.162 0.000 0.906 248 D CB 1.177 42.096 40.800 0.198 0.000 1.187 248 D HN 0.325 nan 8.370 nan 0.000 0.435 249 V N 1.008 120.960 119.914 0.063 0.000 3.141 249 V HA -0.164 3.956 4.120 0.000 0.000 0.265 249 V C 0.532 176.717 176.094 0.151 0.000 1.126 249 V CA 1.460 63.760 62.300 -0.000 0.000 1.141 249 V CB -0.347 31.534 31.823 0.097 0.000 0.743 249 V HN 0.490 nan 8.190 nan 0.000 0.492 250 D N -0.770 119.686 120.400 0.093 0.000 2.501 250 D HA 0.189 4.830 4.640 0.000 0.000 0.226 250 D C -0.007 176.258 176.300 -0.059 0.000 1.198 250 D CA -0.058 53.861 54.000 -0.135 0.000 0.830 250 D CB -0.233 40.282 40.800 -0.477 0.000 1.014 250 D HN 0.381 nan 8.370 nan 0.000 0.496 251 L N 0.970 122.317 121.223 0.207 0.000 2.325 251 L HA 0.465 4.805 4.340 0.000 0.000 0.281 251 L C -0.797 176.210 176.870 0.228 0.000 1.004 251 L CA -0.963 54.005 54.840 0.213 0.000 0.823 251 L CB 1.863 44.074 42.059 0.253 0.000 1.236 251 L HN -0.054 nan 8.230 nan 0.000 0.415 252 I N 4.884 125.531 120.570 0.129 0.000 2.406 252 I HA 0.406 4.576 4.170 0.000 0.000 0.290 252 I C -2.218 173.897 176.117 -0.004 0.000 0.999 252 I CA -2.489 58.820 61.300 0.015 0.000 1.124 252 I CB 1.693 39.688 38.000 -0.007 0.000 1.289 252 I HN 0.284 nan 8.210 nan 0.000 0.441 253 P HA 0.287 nan 4.420 nan 0.000 0.275 253 P C 0.095 177.359 177.300 -0.061 0.000 1.228 253 P CA -0.325 62.782 63.100 0.013 0.000 0.786 253 P CB 1.344 33.082 31.700 0.063 0.000 0.927 254 M N 0.227 119.816 119.600 -0.019 0.000 2.465 254 M HA 0.100 4.581 4.480 0.000 0.000 0.249 254 M C 0.773 177.056 176.300 -0.029 0.000 1.130 254 M CA 0.578 55.850 55.300 -0.046 0.000 1.067 254 M CB 0.025 32.617 32.600 -0.012 0.000 1.394 254 M HN 0.335 nan 8.290 nan 0.000 0.483 255 N N 1.105 119.808 118.700 0.004 0.000 2.410 255 N HA 0.062 4.802 4.740 0.000 0.000 0.287 255 N C -0.736 174.800 175.510 0.044 0.000 1.044 255 N CA -0.123 52.950 53.050 0.038 0.000 0.881 255 N CB 1.444 39.968 38.487 0.062 0.000 1.405 255 N HN 0.052 nan 8.380 nan 0.000 0.490 256 D N 1.615 122.023 120.400 0.012 0.000 2.378 256 D HA -0.101 4.539 4.640 0.000 0.000 0.227 256 D C 0.642 176.904 176.300 -0.064 0.000 1.012 256 D CA 0.932 54.895 54.000 -0.061 0.000 0.905 256 D CB -0.283 40.442 40.800 -0.125 0.000 0.895 256 D HN 0.552 nan 8.370 nan 0.000 0.532 257 H N -0.393 118.681 119.070 0.007 0.000 2.547 257 H HA 0.050 4.606 4.556 0.000 0.000 0.266 257 H C 0.211 175.574 175.328 0.058 0.000 0.988 257 H CA 0.140 56.206 56.048 0.030 0.000 1.147 257 H CB 0.143 29.920 29.762 0.025 0.000 1.365 257 H HN 0.077 nan 8.280 nan 0.000 0.589 258 N N 1.631 120.422 118.700 0.152 0.000 2.482 258 N HA 0.097 4.837 4.740 0.000 0.000 0.242 258 N C -0.673 174.964 175.510 0.213 0.000 1.100 258 N CA -0.138 53.004 53.050 0.154 0.000 0.946 258 N CB 0.334 38.911 38.487 0.150 0.000 1.227 258 N HN 0.117 nan 8.380 nan 0.000 0.508 259 A N 3.887 126.829 122.820 0.203 0.000 2.522 259 A HA 0.045 4.365 4.320 0.000 0.000 0.256 259 A C -0.395 177.337 177.584 0.246 0.000 1.086 259 A CA 0.086 52.252 52.037 0.214 0.000 0.763 259 A CB -0.338 18.811 19.000 0.248 0.000 1.024 259 A HN 0.649 nan 8.150 nan 0.000 0.502 260 Y N 3.040 123.326 120.300 -0.023 0.000 2.830 260 Y HA 0.338 4.889 4.550 0.000 0.000 0.371 260 Y C 0.847 176.730 175.900 -0.028 0.000 1.246 260 Y CA -0.097 57.990 58.100 -0.021 0.000 1.890 260 Y CB -0.428 37.982 38.460 -0.084 0.000 1.995 260 Y HN 0.878 nan 8.280 nan 0.000 0.430 261 R N -2.058 118.481 120.500 0.064 0.000 2.844 261 R HA 0.685 5.025 4.340 0.000 0.000 0.264 261 R C -1.528 174.822 176.300 0.083 0.000 1.077 261 R CA -0.842 55.244 56.100 -0.023 0.000 0.953 261 R CB -0.082 30.025 30.300 -0.321 0.000 1.272 261 R HN 0.038 nan 8.270 nan 0.000 0.447 262 c N 0.450 119.070 118.600 0.033 0.000 2.398 262 c HA 0.765 5.335 4.570 0.000 0.000 0.364 262 c C -0.425 173.641 174.090 -0.039 0.000 1.219 262 c CA -0.141 56.287 56.329 0.164 0.000 2.312 262 c CB -0.382 42.237 42.510 0.182 0.000 2.428 262 c HN 0.522 nan 8.230 nan 0.000 0.564 263 F N 0.111 120.129 119.950 0.113 0.000 2.661 263 F HA 0.386 4.913 4.527 0.000 0.000 0.347 263 F C 1.604 177.469 175.800 0.108 0.000 1.086 263 F CA -0.598 57.465 58.000 0.105 0.000 1.016 263 F CB 0.724 39.778 39.000 0.089 0.000 1.368 263 F HN 0.579 nan 8.300 nan 0.000 0.505 264 S N -0.899 114.972 115.700 0.286 0.000 2.442 264 S HA -0.023 4.448 4.470 0.000 0.000 0.236 264 S C 0.365 175.067 174.600 0.169 0.000 1.007 264 S CA 0.798 59.107 58.200 0.182 0.000 0.965 264 S CB -0.251 63.034 63.200 0.143 0.000 0.773 264 S HN 0.532 nan 8.310 nan 0.000 0.504 265 Q N 1.160 121.079 119.800 0.198 0.000 2.399 265 Q HA 0.535 4.876 4.340 0.000 0.000 0.276 265 Q C -2.997 173.114 176.000 0.185 0.000 1.098 265 Q CA -2.649 53.238 55.803 0.139 0.000 0.827 265 Q CB 1.445 30.234 28.738 0.086 0.000 1.386 265 Q HN 0.121 nan 8.270 nan 0.000 0.443 266 P HA 0.027 nan 4.420 nan 0.000 0.264 266 P C -0.382 177.087 177.300 0.282 0.000 1.183 266 P CA 0.073 63.316 63.100 0.239 0.000 0.763 266 P CB 0.537 32.317 31.700 0.133 0.000 0.807 267 R N 2.249 122.953 120.500 0.340 0.000 2.338 267 R HA 0.276 4.617 4.340 0.000 0.000 0.317 267 R C -0.489 175.952 176.300 0.235 0.000 0.968 267 R CA -0.518 55.705 56.100 0.206 0.000 0.849 267 R CB 0.137 30.509 30.300 0.120 0.000 1.128 267 R HN 0.531 nan 8.270 nan 0.000 0.448 268 H N 5.421 124.538 119.070 0.079 0.000 2.552 268 H HA 0.244 4.801 4.556 0.000 0.000 0.311 268 H C 0.367 175.606 175.328 -0.147 0.000 1.071 268 H CA -0.282 55.697 56.048 -0.114 0.000 1.307 268 H CB 0.974 30.747 29.762 0.019 0.000 1.416 268 H HN 0.672 nan 8.280 nan 0.000 0.464 269 I N 2.860 123.182 120.570 -0.413 0.000 2.810 269 I HA -0.110 4.060 4.170 0.000 0.000 0.262 269 I C 1.164 177.056 176.117 -0.374 0.000 1.131 269 I CA 0.320 61.400 61.300 -0.367 0.000 1.453 269 I CB 0.246 38.003 38.000 -0.405 0.000 1.161 269 I HN 0.467 nan 8.210 nan 0.000 0.444 270 S N 1.784 117.215 115.700 -0.448 0.000 4.087 270 S HA 0.164 4.635 4.470 0.000 0.000 0.213 270 S C 1.053 175.494 174.600 -0.264 0.000 1.415 270 S CA -0.458 57.612 58.200 -0.217 0.000 0.893 270 S CB -0.129 63.049 63.200 -0.036 0.000 1.529 270 S HN 0.268 nan 8.310 nan 0.000 0.457 271 V N -1.175 118.586 119.914 -0.254 0.000 2.951 271 V HA 0.504 4.625 4.120 0.000 0.000 0.255 271 V C 0.965 177.092 176.094 0.054 0.000 1.088 271 V CA 0.717 62.950 62.300 -0.113 0.000 1.109 271 V CB -0.714 31.050 31.823 -0.098 0.000 0.724 271 V HN 0.861 nan 8.190 nan 0.000 0.471 272 A N 0.902 123.761 122.820 0.066 0.000 3.159 272 A HA 0.747 5.067 4.320 0.000 0.000 0.330 272 A C -0.170 177.465 177.584 0.084 0.000 1.032 272 A CA -0.498 51.608 52.037 0.117 0.000 0.841 272 A CB -0.017 19.079 19.000 0.159 0.000 1.093 272 A HN 0.427 nan 8.150 nan 0.000 0.478 273 M N 1.476 121.099 119.600 0.038 0.000 2.217 273 M HA 0.142 4.622 4.480 0.000 0.000 0.354 273 M C 1.076 177.105 176.300 -0.452 0.000 1.225 273 M CA -0.426 54.802 55.300 -0.120 0.000 1.137 273 M CB 0.823 33.365 32.600 -0.097 0.000 1.576 273 M HN 0.701 nan 8.290 nan 0.000 0.461 274 D N 2.676 122.689 120.400 -0.645 0.000 2.158 274 D HA -0.260 4.380 4.640 0.000 0.000 0.197 274 D C 1.321 177.200 176.300 -0.701 0.000 0.995 274 D CA 1.806 55.109 54.000 -1.161 0.000 0.846 274 D CB -0.475 39.952 40.800 -0.622 0.000 0.941 274 D HN 0.725 nan 8.370 nan 0.000 0.456 275 K N -0.217 119.850 120.400 -0.555 0.000 2.442 275 K HA -0.047 4.273 4.320 0.000 0.000 0.198 275 K C 0.791 177.073 176.600 -0.529 0.000 1.042 275 K CA 0.646 56.592 56.287 -0.569 0.000 0.958 275 K CB -0.490 31.554 32.500 -0.761 0.000 0.766 275 K HN 0.247 nan 8.250 nan 0.000 0.474 276 F N 0.908 120.689 119.950 -0.282 0.000 2.772 276 F HA 0.322 4.849 4.527 0.000 0.000 0.302 276 F C 0.806 176.496 175.800 -0.184 0.000 1.136 276 F CA -0.388 57.481 58.000 -0.218 0.000 1.322 276 F CB 1.298 40.157 39.000 -0.235 0.000 0.967 276 F HN 0.244 nan 8.300 nan 0.000 0.513 277 G N 0.135 108.868 108.800 -0.111 0.000 2.198 277 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 277 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 277 G C 0.286 175.250 174.900 0.106 0.000 1.025 277 G CA 0.010 45.098 45.100 -0.019 0.000 0.769 277 G HN 0.487 nan 8.290 nan 0.000 0.507 278 F N -1.516 118.463 119.950 0.048 0.000 3.080 278 F HA -0.201 4.326 4.527 0.000 0.000 0.292 278 F C 1.119 176.945 175.800 0.043 0.000 0.891 278 F CA 1.796 59.819 58.000 0.038 0.000 1.086 278 F CB -1.965 37.044 39.000 0.015 0.000 1.095 278 F HN 1.372 nan 8.300 nan 0.000 0.633 279 S N -1.725 114.057 115.700 0.137 0.000 2.672 279 S HA 0.802 5.272 4.470 0.000 0.000 0.271 279 S C -0.613 174.020 174.600 0.054 0.000 1.171 279 S CA -1.431 56.827 58.200 0.097 0.000 0.817 279 S CB 1.554 64.800 63.200 0.077 0.000 1.150 279 S HN 0.225 nan 8.310 nan 0.000 0.478 280 L N 2.181 123.410 121.223 0.011 0.000 2.380 280 L HA 0.349 4.689 4.340 0.000 0.000 0.273 280 L C -1.021 175.699 176.870 -0.248 0.000 1.138 280 L CA -1.769 53.023 54.840 -0.081 0.000 0.832 280 L CB 0.727 42.767 42.059 -0.032 0.000 1.124 280 L HN 0.666 nan 8.230 nan 0.000 0.454 281 P HA -0.113 nan 4.420 nan 0.000 0.221 281 P C -0.764 176.426 177.300 -0.183 0.000 1.150 281 P CA 1.323 64.062 63.100 -0.602 0.000 0.800 281 P CB 0.108 30.996 31.700 -1.352 0.000 0.787 282 Y N -4.745 115.395 120.300 -0.267 0.000 2.592 282 Y HA 0.409 4.960 4.550 0.000 0.000 0.334 282 Y C 1.018 176.851 175.900 -0.111 0.000 1.136 282 Y CA -1.293 56.711 58.100 -0.160 0.000 1.042 282 Y CB 0.298 38.662 38.460 -0.160 0.000 1.325 282 Y HN -0.280 nan 8.280 nan 0.000 0.457 283 V N -1.286 118.637 119.914 0.013 0.000 2.913 283 V HA -0.132 3.988 4.120 0.000 0.000 0.260 283 V C 0.836 176.833 176.094 -0.162 0.000 1.098 283 V CA 1.896 64.162 62.300 -0.057 0.000 1.121 283 V CB -0.540 31.276 31.823 -0.012 0.000 0.714 283 V HN 0.935 nan 8.190 nan 0.000 0.487 284 Q N -0.894 118.766 119.800 -0.234 0.000 2.247 284 Q HA 0.227 4.567 4.340 0.000 0.000 0.204 284 Q C 0.048 175.600 176.000 -0.747 0.000 0.872 284 Q CA -0.515 54.843 55.803 -0.742 0.000 0.951 284 Q CB 0.288 28.408 28.738 -1.030 0.000 1.099 284 Q HN 0.763 nan 8.270 nan 0.000 0.501 285 Y N 0.180 119.921 120.300 -0.932 0.000 2.721 285 Y HA -0.114 4.436 4.550 0.000 0.000 0.329 285 Y C -0.106 175.387 175.900 -0.679 0.000 1.211 285 Y CA 0.227 57.676 58.100 -1.084 0.000 1.512 285 Y CB 0.177 37.870 38.460 -1.278 0.000 1.249 285 Y HN 0.081 nan 8.280 nan 0.000 0.549 286 F N 5.153 124.343 119.950 -1.267 0.000 2.815 286 F HA 0.484 5.011 4.527 0.000 0.000 0.323 286 F C 0.661 175.829 175.800 -1.053 0.000 1.151 286 F CA -0.348 56.907 58.000 -1.242 0.000 1.191 286 F CB -0.082 38.597 39.000 -0.536 0.000 1.069 286 F HN 0.600 nan 8.300 nan 0.000 0.514 287 G N -0.364 107.504 108.800 -1.554 0.000 2.543 287 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 287 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 287 G C 0.799 175.523 174.900 -0.293 0.000 1.310 287 G CA 0.110 44.760 45.100 -0.750 0.000 1.025 287 G HN 0.830 nan 8.290 nan 0.000 0.502 288 G N -1.900 106.898 108.800 -0.002 0.000 4.951 288 G HA2 -0.174 3.786 3.960 0.000 0.000 0.295 288 G HA3 -0.174 3.786 3.960 0.000 0.000 0.295 288 G C 0.016 174.951 174.900 0.058 0.000 1.540 288 G CA 0.666 45.842 45.100 0.126 0.000 1.044 288 G HN 1.697 nan 8.290 nan 0.000 0.731 289 V N 1.577 121.479 119.914 -0.020 0.000 2.638 289 V HA 0.770 4.890 4.120 0.000 0.000 0.306 289 V C 0.086 176.068 176.094 -0.186 0.000 1.052 289 V CA 0.289 62.552 62.300 -0.062 0.000 0.885 289 V CB 1.585 33.363 31.823 -0.076 0.000 0.999 289 V HN 1.782 nan 8.190 nan 0.000 0.424 290 S N 2.898 118.522 115.700 -0.126 0.000 2.596 290 S HA 0.960 5.431 4.470 0.000 0.000 0.270 290 S C -0.883 173.782 174.600 0.109 0.000 1.155 290 S CA -0.320 57.795 58.200 -0.142 0.000 0.827 290 S CB 2.270 65.150 63.200 -0.533 0.000 1.130 290 S HN 1.666 nan 8.310 nan 0.000 0.467 291 A N 1.106 124.037 122.820 0.186 0.000 2.374 291 A HA 0.814 5.134 4.320 0.000 0.000 0.305 291 A C -1.673 176.162 177.584 0.418 0.000 1.053 291 A CA -0.591 51.606 52.037 0.266 0.000 0.726 291 A CB 0.902 20.002 19.000 0.166 0.000 1.229 291 A HN 0.720 nan 8.150 nan 0.000 0.431 292 L N 1.799 123.333 121.223 0.519 0.000 2.385 292 L HA 0.547 4.887 4.340 0.000 0.000 0.273 292 L C 0.896 178.060 176.870 0.491 0.000 0.990 292 L CA -0.105 55.055 54.840 0.533 0.000 0.821 292 L CB 1.897 44.366 42.059 0.682 0.000 1.279 292 L HN 0.855 nan 8.230 nan 0.000 0.412 293 S N 1.593 117.527 115.700 0.390 0.000 2.589 293 S HA 0.134 4.605 4.470 0.000 0.000 0.265 293 S C 1.199 176.082 174.600 0.470 0.000 1.342 293 S CA -0.094 58.323 58.200 0.361 0.000 1.005 293 S CB 0.651 64.007 63.200 0.260 0.000 0.909 293 S HN 0.708 nan 8.310 nan 0.000 0.555 294 K N 0.191 120.891 120.400 0.500 0.000 2.032 294 K HA -0.229 4.092 4.320 0.000 0.000 0.209 294 K C 2.269 179.105 176.600 0.394 0.000 1.048 294 K CA 1.764 58.391 56.287 0.566 0.000 0.927 294 K CB -0.360 32.438 32.500 0.497 0.000 0.712 294 K HN 0.639 nan 8.250 nan 0.000 0.441 295 Q N 0.963 120.930 119.800 0.278 0.000 2.124 295 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 295 Q C 1.877 177.976 176.000 0.165 0.000 0.977 295 Q CA 1.723 57.642 55.803 0.192 0.000 0.850 295 Q CB -0.010 28.813 28.738 0.143 0.000 0.901 295 Q HN 0.419 nan 8.270 nan 0.000 0.429 296 Q N -1.361 118.558 119.800 0.199 0.000 2.084 296 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 296 Q C 1.722 177.799 176.000 0.129 0.000 0.978 296 Q CA 1.498 57.396 55.803 0.158 0.000 0.844 296 Q CB -0.229 28.633 28.738 0.208 0.000 0.898 296 Q HN 0.422 nan 8.270 nan 0.000 0.426 297 F N 0.696 120.663 119.950 0.028 0.000 2.113 297 F HA -0.173 4.354 4.527 0.000 0.000 0.297 297 F C 1.687 177.331 175.800 -0.259 0.000 1.103 297 F CA 1.208 59.101 58.000 -0.180 0.000 1.248 297 F CB -0.027 38.751 39.000 -0.369 0.000 0.999 297 F HN -0.025 nan 8.300 nan 0.000 0.475 298 L N -0.597 120.640 121.223 0.022 0.000 2.083 298 L HA -0.239 4.101 4.340 0.000 0.000 0.209 298 L C 2.303 179.113 176.870 -0.100 0.000 1.083 298 L CA 1.746 56.560 54.840 -0.043 0.000 0.752 298 L CB -1.196 40.923 42.059 0.100 0.000 0.899 298 L HN 0.132 nan 8.230 nan 0.000 0.433 299 T N 0.700 115.223 114.554 -0.053 0.000 2.803 299 T HA -0.141 4.209 4.350 0.000 0.000 0.269 299 T C 1.567 176.206 174.700 -0.101 0.000 1.052 299 T CA 1.476 63.544 62.100 -0.053 0.000 1.136 299 T CB -0.249 68.609 68.868 -0.018 0.000 0.864 299 T HN 0.487 nan 8.240 nan 0.000 0.467 300 I N -0.936 119.530 120.570 -0.173 0.000 3.861 300 I HA 0.377 4.547 4.170 0.000 0.000 0.329 300 I C 0.531 176.496 176.117 -0.253 0.000 1.321 300 I CA -0.191 60.998 61.300 -0.186 0.000 1.126 300 I CB -0.485 37.404 38.000 -0.185 0.000 1.018 300 I HN 0.024 nan 8.210 nan 0.000 0.407 301 N N 2.305 120.832 118.700 -0.288 0.000 2.747 301 N HA -0.159 4.581 4.740 0.000 0.000 0.249 301 N C 0.575 175.791 175.510 -0.489 0.000 1.107 301 N CA 1.031 53.906 53.050 -0.292 0.000 0.707 301 N CB -1.247 37.143 38.487 -0.162 0.000 1.054 301 N HN 1.029 nan 8.380 nan 0.000 0.555 302 G N -1.634 106.571 108.800 -0.991 0.000 2.569 302 G HA2 -0.258 3.702 3.960 0.000 0.000 0.259 302 G HA3 -0.258 3.702 3.960 0.000 0.000 0.259 302 G C -0.216 174.208 174.900 -0.793 0.000 1.263 302 G CA 0.155 44.199 45.100 -1.760 0.000 0.928 302 G HN 0.413 nan 8.290 nan 0.000 0.572 303 F N 2.415 122.026 119.950 -0.565 0.000 2.450 303 F HA 0.626 5.154 4.527 0.000 0.000 0.328 303 F C -1.286 174.377 175.800 -0.228 0.000 1.068 303 F CA -2.405 55.383 58.000 -0.354 0.000 1.007 303 F CB 0.877 39.694 39.000 -0.304 0.000 1.251 303 F HN 0.352 nan 8.300 nan 0.000 0.492 304 P HA 0.088 nan 4.420 nan 0.000 0.271 304 P C -0.348 176.957 177.300 0.009 0.000 1.218 304 P CA -0.017 63.107 63.100 0.041 0.000 0.780 304 P CB 1.115 32.898 31.700 0.138 0.000 0.901 305 N N 1.051 119.746 118.700 -0.009 0.000 2.282 305 N HA -0.008 4.733 4.740 0.000 0.000 0.185 305 N C 0.789 176.149 175.510 -0.250 0.000 1.099 305 N CA 0.380 53.363 53.050 -0.111 0.000 0.878 305 N CB -0.046 38.421 38.487 -0.033 0.000 0.993 305 N HN 0.623 nan 8.380 nan 0.000 0.481 306 N N -0.815 117.812 118.700 -0.122 0.000 2.321 306 N HA 0.031 4.771 4.740 0.000 0.000 0.242 306 N C -0.943 174.376 175.510 -0.317 0.000 1.141 306 N CA -0.376 52.556 53.050 -0.196 0.000 0.864 306 N CB -0.022 38.486 38.487 0.035 0.000 1.100 306 N HN -0.044 nan 8.380 nan 0.000 0.510 307 Y N 1.131 121.173 120.300 -0.430 0.000 2.518 307 Y HA 0.302 4.852 4.550 0.000 0.000 0.344 307 Y C -0.721 174.970 175.900 -0.348 0.000 0.982 307 Y CA -0.856 57.086 58.100 -0.263 0.000 1.234 307 Y CB 0.157 38.491 38.460 -0.210 0.000 1.114 307 Y HN 0.162 nan 8.280 nan 0.000 0.515 308 W N 2.614 123.962 121.300 0.081 0.000 2.433 308 W HA 0.610 5.270 4.660 0.000 0.000 0.315 308 W C 0.484 177.079 176.519 0.127 0.000 1.087 308 W CA -0.269 57.130 57.345 0.090 0.000 1.205 308 W CB 1.472 30.965 29.460 0.055 0.000 1.288 308 W HN 0.853 nan 8.180 nan 0.000 0.504 309 G N 1.850 110.884 108.800 0.390 0.000 2.757 309 G HA2 -0.260 3.700 3.960 0.000 0.000 0.638 309 G HA3 -0.260 3.700 3.960 0.000 0.000 0.638 309 G C -1.361 173.751 174.900 0.353 0.000 1.344 309 G CA -1.124 44.190 45.100 0.356 0.000 0.855 309 G HN 0.742 nan 8.290 nan 0.000 0.537 310 W N 1.110 122.507 121.300 0.162 0.000 2.190 310 W HA 0.530 5.191 4.660 0.000 0.000 0.330 310 W C 0.808 177.383 176.519 0.094 0.000 1.299 310 W CA 1.812 59.237 57.345 0.134 0.000 1.215 310 W CB 0.728 30.255 29.460 0.111 0.000 1.147 310 W HN 2.370 nan 8.180 nan 0.000 0.563 311 G N 2.996 111.298 108.800 -0.830 0.000 2.712 311 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 311 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 311 G C 0.513 175.171 174.900 -0.404 0.000 1.181 311 G CA -0.020 44.508 45.100 -0.953 0.000 0.762 311 G HN 2.071 nan 8.290 nan 0.000 0.641 312 G N 0.682 109.235 108.800 -0.412 0.000 2.353 312 G HA2 -0.243 3.717 3.960 0.000 0.000 0.258 312 G HA3 -0.243 3.717 3.960 0.000 0.000 0.258 312 G C 1.446 176.055 174.900 -0.484 0.000 1.013 312 G CA 1.609 46.555 45.100 -0.257 0.000 0.622 312 G HN 2.266 nan 8.290 nan 0.000 0.535 313 E N 1.964 121.754 120.200 -0.683 0.000 2.153 313 E HA -0.165 4.185 4.350 0.000 0.000 0.194 313 E C 1.776 177.972 176.600 -0.672 0.000 0.988 313 E CA 2.036 57.802 56.400 -1.057 0.000 0.811 313 E CB -0.586 28.691 29.700 -0.706 0.000 0.746 313 E HN 0.607 nan 8.360 nan 0.000 0.466 314 D N 1.059 121.183 120.400 -0.459 0.000 2.194 314 D HA -0.157 4.483 4.640 0.000 0.000 0.204 314 D C 1.280 177.453 176.300 -0.212 0.000 0.964 314 D CA 0.785 54.580 54.000 -0.340 0.000 0.846 314 D CB -0.473 40.150 40.800 -0.295 0.000 0.962 314 D HN 0.146 nan 8.370 nan 0.000 0.490 315 D N 0.937 121.225 120.400 -0.187 0.000 2.149 315 D HA -0.152 4.488 4.640 0.000 0.000 0.201 315 D C 1.676 177.933 176.300 -0.072 0.000 0.972 315 D CA 0.812 54.772 54.000 -0.066 0.000 0.835 315 D CB -0.172 40.606 40.800 -0.036 0.000 0.966 315 D HN 0.333 nan 8.370 nan 0.000 0.476 316 D N 0.922 121.193 120.400 -0.215 0.000 2.144 316 D HA -0.115 4.526 4.640 0.000 0.000 0.199 316 D C 2.244 178.425 176.300 -0.199 0.000 0.984 316 D CA 0.490 54.381 54.000 -0.181 0.000 0.834 316 D CB 0.116 40.704 40.800 -0.353 0.000 0.955 316 D HN 0.207 nan 8.370 nan 0.000 0.465 317 I N 0.062 120.460 120.570 -0.287 0.000 2.286 317 I HA -0.199 3.972 4.170 0.000 0.000 0.245 317 I C 2.367 178.295 176.117 -0.314 0.000 1.104 317 I CA 0.483 61.596 61.300 -0.312 0.000 1.397 317 I CB -0.394 37.306 38.000 -0.500 0.000 1.072 317 I HN -0.023 nan 8.210 nan 0.000 0.417 318 F N 2.531 122.224 119.950 -0.428 0.000 2.095 318 F HA -0.298 4.229 4.527 0.000 0.000 0.298 318 F C 2.303 177.823 175.800 -0.468 0.000 1.104 318 F CA 1.885 59.550 58.000 -0.559 0.000 1.232 318 F CB -0.462 38.299 39.000 -0.398 0.000 0.987 318 F HN 0.078 nan 8.300 nan 0.000 0.475 319 N N 0.753 119.261 118.700 -0.321 0.000 2.104 319 N HA -0.173 4.567 4.740 0.000 0.000 0.190 319 N C 1.925 177.037 175.510 -0.663 0.000 1.024 319 N CA 1.658 54.353 53.050 -0.592 0.000 0.853 319 N CB -0.526 37.781 38.487 -0.300 0.000 1.008 319 N HN 0.400 nan 8.380 nan 0.000 0.424 320 R N 0.474 120.790 120.500 -0.307 0.000 2.091 320 R HA -0.007 4.333 4.340 0.000 0.000 0.238 320 R C 2.280 178.444 176.300 -0.227 0.000 1.136 320 R CA 0.840 56.859 56.100 -0.136 0.000 0.959 320 R CB -0.474 29.762 30.300 -0.107 0.000 0.856 320 R HN 0.229 nan 8.270 nan 0.000 0.437 321 L N 0.096 121.088 121.223 -0.385 0.000 2.046 321 L HA -0.166 4.174 4.340 0.000 0.000 0.208 321 L C 2.404 179.026 176.870 -0.414 0.000 1.077 321 L CA 0.966 55.575 54.840 -0.384 0.000 0.747 321 L CB -0.414 41.332 42.059 -0.522 0.000 0.896 321 L HN 0.024 nan 8.230 nan 0.000 0.432 322 V N -0.632 118.893 119.914 -0.649 0.000 2.358 322 V HA -0.272 3.848 4.120 0.000 0.000 0.246 322 V C 2.188 178.108 176.094 -0.291 0.000 1.047 322 V CA 1.784 63.735 62.300 -0.581 0.000 1.035 322 V CB -0.583 30.732 31.823 -0.847 0.000 0.658 322 V HN 0.301 nan 8.190 nan 0.000 0.452 323 F N -0.292 119.528 119.950 -0.216 0.000 2.333 323 F HA -0.106 4.421 4.527 0.000 0.000 0.300 323 F C 2.104 177.833 175.800 -0.120 0.000 1.083 323 F CA 0.486 58.401 58.000 -0.141 0.000 1.395 323 F CB 0.000 38.929 39.000 -0.119 0.000 1.056 323 F HN 0.071 nan 8.300 nan 0.000 0.529 324 R N 0.449 120.966 120.500 0.029 0.000 2.426 324 R HA 0.215 4.555 4.340 0.000 0.000 0.263 324 R C 1.275 177.556 176.300 -0.032 0.000 0.961 324 R CA 0.477 56.572 56.100 -0.009 0.000 1.086 324 R CB -0.396 29.884 30.300 -0.034 0.000 1.186 324 R HN 0.312 nan 8.270 nan 0.000 0.537 325 G N 0.972 109.746 108.800 -0.044 0.000 2.148 325 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 325 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 325 G C 0.259 175.118 174.900 -0.069 0.000 0.981 325 G CA 0.411 45.482 45.100 -0.047 0.000 0.670 325 G HN 0.263 nan 8.290 nan 0.000 0.528 326 M N 0.039 119.571 119.600 -0.113 0.000 2.369 326 M HA 0.651 5.131 4.480 0.000 0.000 0.291 326 M C 0.701 176.907 176.300 -0.158 0.000 1.178 326 M CA -0.278 54.955 55.300 -0.112 0.000 0.996 326 M CB 1.763 34.293 32.600 -0.117 0.000 1.472 326 M HN 0.197 nan 8.290 nan 0.000 0.496 327 S N 0.151 115.782 115.700 -0.114 0.000 2.667 327 S HA 0.676 5.146 4.470 0.000 0.000 0.292 327 S C -1.221 173.332 174.600 -0.079 0.000 1.126 327 S CA -0.860 57.276 58.200 -0.106 0.000 0.881 327 S CB 1.127 64.302 63.200 -0.042 0.000 1.132 327 S HN 0.470 nan 8.310 nan 0.000 0.492 328 I N 3.033 123.582 120.570 -0.035 0.000 2.315 328 I HA 0.360 4.530 4.170 0.000 0.000 0.291 328 I C 0.492 176.649 176.117 0.067 0.000 1.006 328 I CA -0.220 61.103 61.300 0.037 0.000 1.265 328 I CB 0.977 39.045 38.000 0.114 0.000 1.387 328 I HN 0.560 nan 8.210 nan 0.000 0.475 329 S N 7.863 123.602 115.700 0.065 0.000 2.508 329 S HA 0.676 5.146 4.470 0.000 0.000 0.284 329 S C -0.274 174.294 174.600 -0.054 0.000 1.192 329 S CA -0.526 57.662 58.200 -0.020 0.000 1.070 329 S CB 0.929 64.081 63.200 -0.080 0.000 1.004 329 S HN 0.625 nan 8.310 nan 0.000 0.493 330 R N 2.900 123.349 120.500 -0.085 0.000 2.698 330 R HA 0.527 4.867 4.340 0.000 0.000 0.275 330 R C -2.588 173.639 176.300 -0.121 0.000 1.001 330 R CA -1.726 54.320 56.100 -0.090 0.000 0.896 330 R CB 1.699 32.005 30.300 0.011 0.000 1.218 330 R HN 0.517 nan 8.270 nan 0.000 0.462 331 P HA 0.077 nan 4.420 nan 0.000 0.277 331 P C -1.057 176.222 177.300 -0.035 0.000 1.271 331 P CA -0.539 62.516 63.100 -0.076 0.000 0.795 331 P CB 0.412 32.081 31.700 -0.052 0.000 1.101 332 N N -1.249 117.443 118.700 -0.014 0.000 2.381 332 N HA 0.178 4.918 4.740 0.000 0.000 0.254 332 N C 1.062 176.575 175.510 0.006 0.000 1.264 332 N CA -0.099 52.949 53.050 -0.003 0.000 0.942 332 N CB -0.447 38.039 38.487 -0.003 0.000 1.190 332 N HN 0.373 nan 8.380 nan 0.000 0.495 333 A N -0.166 122.664 122.820 0.017 0.000 2.070 333 A HA -0.049 4.271 4.320 0.000 0.000 0.220 333 A C 1.835 179.441 177.584 0.037 0.000 1.159 333 A CA 1.246 53.304 52.037 0.036 0.000 0.656 333 A CB -0.810 18.218 19.000 0.047 0.000 0.800 333 A HN 0.475 nan 8.150 nan 0.000 0.453 334 V N -1.079 118.842 119.914 0.012 0.000 2.446 334 V HA -0.126 3.994 4.120 0.000 0.000 0.244 334 V C 2.468 178.567 176.094 0.008 0.000 1.039 334 V CA 1.570 63.869 62.300 -0.001 0.000 1.045 334 V CB -0.408 31.400 31.823 -0.026 0.000 0.681 334 V HN 0.328 nan 8.190 nan 0.000 0.459 335 V N 1.101 121.019 119.914 0.008 0.000 2.515 335 V HA -0.097 4.023 4.120 0.000 0.000 0.250 335 V C 2.337 178.456 176.094 0.041 0.000 1.058 335 V CA 2.005 64.321 62.300 0.027 0.000 1.064 335 V CB -0.938 30.904 31.823 0.032 0.000 0.675 335 V HN 0.615 nan 8.190 nan 0.000 0.461 336 G N -0.872 107.946 108.800 0.029 0.000 3.088 336 G HA2 -0.026 3.934 3.960 0.000 0.000 0.212 336 G HA3 -0.026 3.934 3.960 0.000 0.000 0.212 336 G C 0.667 175.599 174.900 0.053 0.000 1.173 336 G CA 0.085 45.197 45.100 0.021 0.000 0.779 336 G HN 0.414 nan 8.290 nan 0.000 0.540 337 T N 1.867 116.471 114.554 0.084 0.000 2.871 337 T HA 0.341 4.691 4.350 0.000 0.000 0.296 337 T C 0.057 174.827 174.700 0.117 0.000 0.998 337 T CA 0.804 62.993 62.100 0.148 0.000 1.162 337 T CB 0.579 69.535 68.868 0.146 0.000 0.947 337 T HN 0.054 nan 8.240 nan 0.000 0.536 338 T N 5.321 119.945 114.554 0.118 0.000 2.893 338 T HA 0.450 4.801 4.350 0.000 0.000 0.293 338 T C -0.152 174.588 174.700 0.067 0.000 1.027 338 T CA -0.873 61.276 62.100 0.082 0.000 0.988 338 T CB 1.514 70.428 68.868 0.077 0.000 1.043 338 T HN 0.372 nan 8.240 nan 0.000 0.461 339 R N 1.845 122.392 120.500 0.079 0.000 2.346 339 R HA 0.337 4.678 4.340 0.000 0.000 0.311 339 R C -0.431 175.962 176.300 0.154 0.000 0.983 339 R CA -0.734 55.435 56.100 0.116 0.000 0.880 339 R CB 1.059 31.439 30.300 0.134 0.000 1.100 339 R HN 0.655 nan 8.270 nan 0.000 0.453 340 H N 4.275 123.335 119.070 -0.016 0.000 2.458 340 H HA 0.269 4.825 4.556 0.000 0.000 0.330 340 H C -0.427 174.800 175.328 -0.169 0.000 1.111 340 H CA -0.666 55.320 56.048 -0.103 0.000 1.245 340 H CB 1.029 30.688 29.762 -0.171 0.000 1.456 340 H HN 0.498 nan 8.280 nan 0.000 0.488 341 I N 6.039 126.067 120.570 -0.903 0.000 2.363 341 I HA 0.104 4.274 4.170 0.000 0.000 0.292 341 I C 0.820 176.555 176.117 -0.637 0.000 1.075 341 I CA -0.176 60.540 61.300 -0.974 0.000 1.333 341 I CB 0.234 37.404 38.000 -1.382 0.000 1.415 341 I HN 0.393 nan 8.210 nan 0.000 0.502 342 R N 5.434 125.798 120.500 -0.227 0.000 2.537 342 R HA 0.106 4.446 4.340 0.000 0.000 0.281 342 R C -0.537 175.754 176.300 -0.015 0.000 0.988 342 R CA 0.375 56.422 56.100 -0.088 0.000 1.077 342 R CB 0.035 30.323 30.300 -0.020 0.000 0.932 342 R HN 0.684 nan 8.270 nan 0.000 0.409 343 H N -1.881 117.203 119.070 0.023 0.000 3.064 343 H HA 0.304 4.860 4.556 0.000 0.000 0.352 343 H C -0.939 174.414 175.328 0.043 0.000 1.260 343 H CA -1.047 55.038 56.048 0.063 0.000 1.160 343 H CB 0.695 30.554 29.762 0.161 0.000 1.879 343 H HN 0.532 nan 8.280 nan 0.000 0.544 344 S N 1.433 117.226 115.700 0.155 0.000 2.624 344 S HA 0.376 4.846 4.470 0.000 0.000 0.263 344 S C 0.231 174.929 174.600 0.163 0.000 1.287 344 S CA -1.153 57.093 58.200 0.075 0.000 0.990 344 S CB 0.718 63.941 63.200 0.037 0.000 0.950 344 S HN 0.714 nan 8.310 nan 0.000 0.561 345 R N 1.007 121.542 120.500 0.059 0.000 2.679 345 R HA 0.179 4.519 4.340 0.000 0.000 0.268 345 R C -0.292 176.023 176.300 0.024 0.000 1.044 345 R CA -0.030 56.098 56.100 0.047 0.000 1.105 345 R CB 0.088 30.369 30.300 -0.031 0.000 0.989 345 R HN 0.670 nan 8.270 nan 0.000 0.447 346 D N 2.110 122.507 120.400 -0.006 0.000 2.312 346 D HA 0.125 4.765 4.640 0.000 0.000 0.248 346 D C 0.042 176.316 176.300 -0.044 0.000 1.086 346 D CA -0.185 53.774 54.000 -0.069 0.000 0.948 346 D CB 1.259 41.960 40.800 -0.165 0.000 1.162 346 D HN 0.206 nan 8.370 nan 0.000 0.446 347 K N 0.877 121.251 120.400 -0.044 0.000 2.107 347 K HA 0.141 4.462 4.320 0.000 0.000 0.251 347 K C 0.382 176.984 176.600 0.004 0.000 1.012 347 K CA -0.654 55.625 56.287 -0.013 0.000 0.920 347 K CB 0.832 33.325 32.500 -0.011 0.000 1.033 347 K HN 0.188 nan 8.250 nan 0.000 0.478 348 K N 0.579 121.005 120.400 0.043 0.000 3.341 348 K HA -0.196 4.124 4.320 0.000 0.000 0.305 348 K C -0.438 176.254 176.600 0.154 0.000 1.270 348 K CA 0.864 57.208 56.287 0.094 0.000 0.897 348 K CB -1.770 30.789 32.500 0.099 0.000 1.264 348 K HN 0.758 nan 8.250 nan 0.000 0.468 349 N N 1.074 119.852 118.700 0.130 0.000 2.588 349 N HA 0.036 4.776 4.740 0.000 0.000 0.298 349 N C -0.855 174.784 175.510 0.215 0.000 1.718 349 N CA -0.156 53.023 53.050 0.215 0.000 0.888 349 N CB 0.621 39.199 38.487 0.151 0.000 1.389 349 N HN 0.025 nan 8.380 nan 0.000 0.491 350 E N 0.606 120.904 120.200 0.163 0.000 2.398 350 E HA 0.176 4.526 4.350 0.000 0.000 0.263 350 E C -2.252 174.475 176.600 0.211 0.000 1.046 350 E CA -1.623 54.850 56.400 0.123 0.000 0.908 350 E CB -0.019 29.732 29.700 0.086 0.000 0.963 350 E HN 0.245 nan 8.360 nan 0.000 0.431 351 P HA -0.118 nan 4.420 nan 0.000 0.259 351 P C -0.105 177.347 177.300 0.254 0.000 1.163 351 P CA 0.372 63.667 63.100 0.326 0.000 0.760 351 P CB 0.230 32.045 31.700 0.192 0.000 0.762 352 N N 5.589 124.448 118.700 0.265 0.000 2.420 352 N HA 0.088 4.828 4.740 0.000 0.000 0.262 352 N C -1.717 173.859 175.510 0.109 0.000 1.144 352 N CA -2.110 51.043 53.050 0.171 0.000 0.952 352 N CB 0.292 38.873 38.487 0.157 0.000 1.081 352 N HN 0.167 nan 8.380 nan 0.000 0.480 353 P HA -0.052 nan 4.420 nan 0.000 0.223 353 P C 0.297 177.663 177.300 0.109 0.000 1.151 353 P CA 1.183 64.359 63.100 0.126 0.000 0.787 353 P CB 0.277 32.043 31.700 0.110 0.000 0.788 354 Q N -0.628 119.204 119.800 0.055 0.000 2.403 354 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 354 Q C 2.081 178.061 176.000 -0.034 0.000 0.932 354 Q CA -0.041 55.776 55.803 0.023 0.000 0.945 354 Q CB -0.190 28.539 28.738 -0.016 0.000 1.045 354 Q HN 0.387 nan 8.270 nan 0.000 0.511 355 R N 0.179 120.623 120.500 -0.093 0.000 2.091 355 R HA -0.143 4.197 4.340 0.000 0.000 0.238 355 R C 1.355 177.576 176.300 -0.132 0.000 1.136 355 R CA 1.572 57.580 56.100 -0.154 0.000 0.959 355 R CB -0.725 29.428 30.300 -0.244 0.000 0.856 355 R HN 0.153 nan 8.270 nan 0.000 0.437 356 F N 2.161 122.170 119.950 0.098 0.000 2.134 356 F HA -0.156 4.371 4.527 0.000 0.000 0.299 356 F C 2.567 178.426 175.800 0.099 0.000 1.097 356 F CA 1.621 59.672 58.000 0.084 0.000 1.264 356 F CB -0.440 38.595 39.000 0.060 0.000 1.001 356 F HN 0.192 nan 8.300 nan 0.000 0.479 357 D N 0.599 121.151 120.400 0.253 0.000 2.144 357 D HA -0.155 4.485 4.640 0.000 0.000 0.200 357 D C 2.195 178.656 176.300 0.268 0.000 0.978 357 D CA 1.051 55.194 54.000 0.239 0.000 0.833 357 D CB -0.011 40.881 40.800 0.153 0.000 0.961 357 D HN 0.262 nan 8.370 nan 0.000 0.470 358 R N 0.372 120.936 120.500 0.108 0.000 2.081 358 R HA -0.071 4.269 4.340 0.000 0.000 0.235 358 R C 2.683 179.132 176.300 0.249 0.000 1.131 358 R CA 1.457 57.593 56.100 0.061 0.000 0.960 358 R CB -0.401 29.667 30.300 -0.386 0.000 0.856 358 R HN 0.431 nan 8.270 nan 0.000 0.436 359 I N -2.488 118.244 120.570 0.270 0.000 2.676 359 I HA 0.025 4.195 4.170 0.000 0.000 0.259 359 I C 1.990 178.217 176.117 0.183 0.000 1.194 359 I CA 1.261 62.709 61.300 0.247 0.000 1.473 359 I CB -0.259 37.842 38.000 0.169 0.000 1.096 359 I HN -0.063 nan 8.210 nan 0.000 0.443 360 A N 0.535 123.451 122.820 0.160 0.000 2.167 360 A HA -0.056 4.264 4.320 0.000 0.000 0.214 360 A C 1.295 178.759 177.584 -0.200 0.000 1.151 360 A CA 0.958 52.996 52.037 0.002 0.000 0.735 360 A CB -0.950 18.029 19.000 -0.035 0.000 0.802 360 A HN 0.673 nan 8.150 nan 0.000 0.467 361 H N -1.843 117.293 119.070 0.110 0.000 2.581 361 H HA 0.168 4.724 4.556 0.000 0.000 0.275 361 H C 1.594 176.978 175.328 0.094 0.000 1.126 361 H CA 0.570 56.664 56.048 0.077 0.000 1.097 361 H CB 0.173 29.960 29.762 0.042 0.000 1.626 361 H HN 0.298 nan 8.280 nan 0.000 0.565 362 T N 0.310 115.004 114.554 0.234 0.000 2.653 362 T HA -0.272 4.078 4.350 0.000 0.000 0.268 362 T C 1.997 176.800 174.700 0.172 0.000 1.035 362 T CA 1.784 64.030 62.100 0.243 0.000 1.154 362 T CB 0.077 69.124 68.868 0.298 0.000 0.862 362 T HN 0.421 nan 8.240 nan 0.000 0.441 363 K N 0.681 121.113 120.400 0.054 0.000 2.103 363 K HA -0.201 4.119 4.320 0.000 0.000 0.207 363 K C 2.112 178.614 176.600 -0.163 0.000 1.048 363 K CA 1.590 57.669 56.287 -0.348 0.000 0.930 363 K CB -0.004 31.945 32.500 -0.918 0.000 0.716 363 K HN 0.238 nan 8.250 nan 0.000 0.444 364 E N -0.400 119.763 120.200 -0.061 0.000 2.072 364 E HA -0.108 4.242 4.350 0.000 0.000 0.190 364 E C 2.009 178.613 176.600 0.007 0.000 0.982 364 E CA 1.902 58.291 56.400 -0.017 0.000 0.803 364 E CB -0.227 29.503 29.700 0.050 0.000 0.755 364 E HN 0.574 nan 8.360 nan 0.000 0.453 365 T N -1.003 113.578 114.554 0.044 0.000 3.014 365 T HA -0.055 4.295 4.350 0.000 0.000 0.263 365 T C 1.949 176.666 174.700 0.027 0.000 1.078 365 T CA 0.887 63.010 62.100 0.039 0.000 1.135 365 T CB -0.341 68.565 68.868 0.063 0.000 0.895 365 T HN 0.269 nan 8.240 nan 0.000 0.480 366 M N 0.683 120.302 119.600 0.032 0.000 2.260 366 M HA 0.051 4.531 4.480 0.000 0.000 0.261 366 M C 1.945 178.233 176.300 -0.020 0.000 1.066 366 M CA 1.591 56.897 55.300 0.011 0.000 1.082 366 M CB -0.975 31.642 32.600 0.027 0.000 1.388 366 M HN 0.166 nan 8.290 nan 0.000 0.419 367 L N 0.757 121.967 121.223 -0.023 0.000 2.156 367 L HA -0.067 4.273 4.340 0.000 0.000 0.208 367 L C 2.404 179.259 176.870 -0.025 0.000 1.095 367 L CA 1.422 56.243 54.840 -0.031 0.000 0.770 367 L CB -0.350 41.689 42.059 -0.034 0.000 0.914 367 L HN 0.633 nan 8.230 nan 0.000 0.439 368 S N -3.536 112.156 115.700 -0.014 0.000 2.559 368 S HA 0.091 4.561 4.470 0.000 0.000 0.226 368 S C 0.242 174.841 174.600 -0.001 0.000 1.000 368 S CA -0.583 57.613 58.200 -0.008 0.000 0.948 368 S CB 0.254 63.451 63.200 -0.004 0.000 0.870 368 S HN 0.239 nan 8.310 nan 0.000 0.497 369 D N 0.162 120.561 120.400 -0.002 0.000 2.473 369 D HA 0.589 5.230 4.640 0.000 0.000 0.253 369 D C 0.095 176.387 176.300 -0.013 0.000 1.233 369 D CA 0.126 54.130 54.000 0.006 0.000 0.908 369 D CB 1.296 42.111 40.800 0.025 0.000 1.170 369 D HN 0.400 nan 8.370 nan 0.000 0.558 370 G N 2.375 111.160 108.800 -0.025 0.000 2.566 370 G HA2 -0.072 3.889 3.960 0.000 0.000 0.138 370 G HA3 -0.072 3.889 3.960 0.000 0.000 0.138 370 G C 0.282 175.144 174.900 -0.062 0.000 1.133 370 G CA -0.073 44.986 45.100 -0.069 0.000 1.037 370 G HN 0.399 nan 8.290 nan 0.000 0.491 371 L N 1.797 122.945 121.223 -0.125 0.000 2.079 371 L HA -0.014 4.326 4.340 0.000 0.000 0.210 371 L C 2.428 179.303 176.870 0.008 0.000 1.081 371 L CA 3.051 57.861 54.840 -0.050 0.000 0.752 371 L CB -0.776 41.221 42.059 -0.102 0.000 0.896 371 L HN 0.687 nan 8.230 nan 0.000 0.433 372 N N -1.402 117.288 118.700 -0.016 0.000 2.515 372 N HA -0.088 4.652 4.740 0.000 0.000 0.185 372 N C 1.099 176.619 175.510 0.018 0.000 1.109 372 N CA 1.033 54.086 53.050 0.006 0.000 0.903 372 N CB -0.523 37.960 38.487 -0.007 0.000 0.969 372 N HN 0.524 nan 8.380 nan 0.000 0.450 373 S N -1.263 114.451 115.700 0.023 0.000 2.819 373 S HA 0.248 4.718 4.470 0.000 0.000 0.249 373 S C 0.076 174.711 174.600 0.059 0.000 1.030 373 S CA -0.834 57.386 58.200 0.035 0.000 1.052 373 S CB -0.409 62.808 63.200 0.029 0.000 1.017 373 S HN 0.155 nan 8.310 nan 0.000 0.576 374 L N 4.177 125.447 121.223 0.078 0.000 2.410 374 L HA 0.545 4.885 4.340 0.000 0.000 0.273 374 L C -0.159 176.803 176.870 0.155 0.000 1.144 374 L CA 1.029 55.951 54.840 0.137 0.000 0.863 374 L CB 0.440 42.606 42.059 0.180 0.000 1.140 374 L HN 0.467 nan 8.230 nan 0.000 0.463 375 T N 2.598 117.263 114.554 0.186 0.000 2.912 375 T HA 0.788 5.138 4.350 0.000 0.000 0.299 375 T C -0.807 174.045 174.700 0.254 0.000 1.052 375 T CA -0.496 61.669 62.100 0.109 0.000 0.996 375 T CB 1.554 70.459 68.868 0.063 0.000 1.070 375 T HN 0.721 nan 8.240 nan 0.000 0.465 376 Y N -0.819 119.519 120.300 0.063 0.000 2.814 376 Y HA 0.760 5.310 4.550 0.000 0.000 0.348 376 Y C -1.679 174.259 175.900 0.063 0.000 1.245 376 Y CA -1.352 56.790 58.100 0.070 0.000 1.086 376 Y CB 1.239 39.739 38.460 0.067 0.000 1.373 376 Y HN 0.787 nan 8.280 nan 0.000 0.451 377 Q N 1.404 121.367 119.800 0.272 0.000 2.275 377 Q HA 0.613 4.953 4.340 0.000 0.000 0.266 377 Q C -2.082 174.065 176.000 0.244 0.000 1.002 377 Q CA -0.728 55.170 55.803 0.159 0.000 0.761 377 Q CB 2.209 31.005 28.738 0.096 0.000 1.255 377 Q HN 0.768 nan 8.270 nan 0.000 0.446 378 V N 6.616 126.677 119.914 0.245 0.000 2.508 378 V HA 0.081 4.201 4.120 0.000 0.000 0.281 378 V C 1.016 177.192 176.094 0.136 0.000 1.041 378 V CA 0.306 62.734 62.300 0.213 0.000 1.016 378 V CB 0.618 32.565 31.823 0.207 0.000 0.984 378 V HN 0.909 nan 8.190 nan 0.000 0.478 379 L N 2.485 123.782 121.223 0.124 0.000 2.463 379 L HA 0.383 4.723 4.340 0.000 0.000 0.219 379 L C 0.327 177.247 176.870 0.083 0.000 1.088 379 L CA 0.575 55.472 54.840 0.096 0.000 0.849 379 L CB 0.232 42.349 42.059 0.097 0.000 1.012 379 L HN 0.686 nan 8.230 nan 0.000 0.468 380 D N -1.641 118.813 120.400 0.090 0.000 2.720 380 D HA 0.308 4.948 4.640 0.000 0.000 0.239 380 D C -1.523 174.821 176.300 0.074 0.000 1.218 380 D CA -0.135 53.907 54.000 0.070 0.000 0.748 380 D CB 2.392 43.232 40.800 0.066 0.000 1.387 380 D HN -0.343 nan 8.370 nan 0.000 0.438 381 V N 2.907 122.849 119.914 0.046 0.000 2.483 381 V HA 0.503 4.623 4.120 0.000 0.000 0.297 381 V C -0.655 175.422 176.094 -0.027 0.000 1.027 381 V CA -0.572 61.752 62.300 0.039 0.000 0.855 381 V CB 1.659 33.512 31.823 0.051 0.000 0.995 381 V HN 0.442 nan 8.190 nan 0.000 0.424 382 Q N 4.514 124.276 119.800 -0.063 0.000 2.330 382 Q HA 0.593 4.933 4.340 0.000 0.000 0.269 382 Q C -0.918 174.871 176.000 -0.353 0.000 1.022 382 Q CA -0.916 54.739 55.803 -0.247 0.000 0.796 382 Q CB 2.680 31.242 28.738 -0.293 0.000 1.271 382 Q HN 0.497 nan 8.270 nan 0.000 0.450 383 R N 2.315 122.573 120.500 -0.404 0.000 2.265 383 R HA 0.403 4.744 4.340 0.000 0.000 0.319 383 R C -0.965 175.005 176.300 -0.549 0.000 1.006 383 R CA -0.206 55.684 56.100 -0.351 0.000 0.880 383 R CB 0.382 30.552 30.300 -0.217 0.000 1.077 383 R HN 0.602 nan 8.270 nan 0.000 0.454 384 Y N 2.122 122.200 120.300 -0.370 0.000 2.621 384 Y HA 0.284 4.834 4.550 0.000 0.000 0.334 384 Y C -1.258 174.481 175.900 -0.269 0.000 1.074 384 Y CA -2.332 55.532 58.100 -0.392 0.000 1.149 384 Y CB 1.456 39.466 38.460 -0.750 0.000 1.302 384 Y HN 0.353 nan 8.280 nan 0.000 0.501 385 P HA -0.138 nan 4.420 nan 0.000 0.215 385 P C 0.760 178.065 177.300 0.008 0.000 1.153 385 P CA 1.808 64.904 63.100 -0.006 0.000 0.853 385 P CB 0.275 31.982 31.700 0.010 0.000 0.788 386 L N -3.602 117.677 121.223 0.095 0.000 2.640 386 L HA 0.220 4.560 4.340 0.000 0.000 0.230 386 L C 0.112 177.300 176.870 0.529 0.000 1.123 386 L CA -0.386 54.607 54.840 0.255 0.000 0.900 386 L CB -0.180 42.075 42.059 0.326 0.000 1.146 386 L HN 0.093 nan 8.230 nan 0.000 0.484 387 Y N -4.686 115.701 120.300 0.145 0.000 2.732 387 Y HA 0.430 4.980 4.550 0.000 0.000 0.342 387 Y C -0.943 174.969 175.900 0.021 0.000 1.203 387 Y CA -1.316 56.821 58.100 0.062 0.000 1.092 387 Y CB 0.603 39.084 38.460 0.035 0.000 1.345 387 Y HN -0.339 nan 8.280 nan 0.000 0.458 388 T N 2.723 117.255 114.554 -0.037 0.000 2.771 388 T HA 0.343 4.694 4.350 0.000 0.000 0.281 388 T C -1.061 173.704 174.700 0.108 0.000 0.982 388 T CA -0.553 61.487 62.100 -0.100 0.000 0.978 388 T CB 1.237 69.942 68.868 -0.272 0.000 0.930 388 T HN 0.645 nan 8.240 nan 0.000 0.447 389 Q N 3.697 123.585 119.800 0.147 0.000 2.333 389 Q HA 0.555 4.895 4.340 0.000 0.000 0.265 389 Q C -1.236 174.849 176.000 0.142 0.000 0.989 389 Q CA -0.569 55.356 55.803 0.204 0.000 0.842 389 Q CB 0.645 29.567 28.738 0.308 0.000 1.262 389 Q HN 0.639 nan 8.270 nan 0.000 0.451 390 I N 3.715 124.371 120.570 0.143 0.000 2.355 390 I HA 0.283 4.453 4.170 0.000 0.000 0.288 390 I C -0.464 175.728 176.117 0.125 0.000 0.999 390 I CA -0.556 60.823 61.300 0.133 0.000 1.163 390 I CB 1.946 40.033 38.000 0.144 0.000 1.316 390 I HN 0.545 nan 8.210 nan 0.000 0.454 391 T N 6.005 120.635 114.554 0.127 0.000 2.767 391 T HA 0.485 4.835 4.350 0.000 0.000 0.288 391 T C -0.481 174.297 174.700 0.130 0.000 0.963 391 T CA -0.411 61.771 62.100 0.137 0.000 1.019 391 T CB 1.869 70.821 68.868 0.140 0.000 0.923 391 T HN 0.322 nan 8.240 nan 0.000 0.468 392 V N 2.720 122.709 119.914 0.126 0.000 2.925 392 V HA 0.531 4.651 4.120 0.000 0.000 0.311 392 V C -1.591 174.588 176.094 0.141 0.000 1.104 392 V CA -1.002 61.381 62.300 0.137 0.000 0.954 392 V CB 2.396 34.272 31.823 0.089 0.000 1.022 392 V HN 0.861 nan 8.190 nan 0.000 0.427 393 D N 4.812 125.312 120.400 0.166 0.000 2.359 393 D HA 0.316 4.956 4.640 0.000 0.000 0.230 393 D C 0.819 177.235 176.300 0.192 0.000 1.118 393 D CA -0.274 53.821 54.000 0.158 0.000 0.844 393 D CB 1.089 41.971 40.800 0.136 0.000 1.059 393 D HN 0.626 nan 8.370 nan 0.000 0.493 394 I N 1.069 121.751 120.570 0.187 0.000 3.928 394 I HA 0.481 4.651 4.170 0.000 0.000 0.335 394 I C 0.971 177.272 176.117 0.307 0.000 1.325 394 I CA -0.327 61.103 61.300 0.217 0.000 1.107 394 I CB -0.272 37.801 38.000 0.121 0.000 1.014 394 I HN 0.462 nan 8.210 nan 0.000 0.400 395 G N 2.064 111.017 108.800 0.255 0.000 2.660 395 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 395 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 395 G C -0.207 174.774 174.900 0.134 0.000 1.345 395 G CA -0.192 45.036 45.100 0.214 0.000 0.877 395 G HN 0.712 nan 8.290 nan 0.000 0.549 396 T N -1.290 113.186 114.554 -0.131 0.000 2.901 396 T HA 0.828 5.178 4.350 0.000 0.000 0.293 396 T C -2.806 171.313 174.700 -0.969 0.000 1.084 396 T CA -0.769 60.984 62.100 -0.577 0.000 1.008 396 T CB 2.492 71.175 68.868 -0.308 0.000 1.170 396 T HN 0.806 nan 8.240 nan 0.000 0.509 397 P HA 0.293 nan 4.420 nan 0.000 0.272 397 P C -0.129 176.900 177.300 -0.451 0.000 1.223 397 P CA -0.247 62.138 63.100 -1.191 0.000 0.784 397 P CB 0.541 31.535 31.700 -1.177 0.000 0.923 398 S N 0.000 115.567 115.700 -0.221 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 398 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517